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{
"id": "mp-1195533",
"created_at": "2022-09-04T14:45:10.966820Z",
"structure_string": "Li2 Al2 C32 Cl24 O8 F48\n1.0\n13.832838 0.000000 0.000000\n0.000000 10.889578 0.000000\n0.000000 0.554964 11.979067\nLi Al C Cl O F\n2 2 32 24 8 48\ndirect\n0.633733 0.454976 0.660544 Li\n0.133733 0.545024 0.339456 Li\n0.463002 0.322130 0.679562 Al\n0.963002 0.677870 0.320438 Al\n0.467289 0.607215 0.677410 C\n0.967289 0.392785 0.322590 C\n0.496342 0.641857 0.802319 C\n0.996342 0.358143 0.197681 C\n0.528766 0.687102 0.586665 C\n0.028766 0.312898 0.413335 C\n0.356992 0.639061 0.653412 C\n0.856992 0.360939 0.346588 C\n0.281820 0.221058 0.786861 C\n0.781820 0.778942 0.213139 C\n0.233137 0.266104 0.900852 C\n0.733137 0.733896 0.099148 C\n0.211746 0.249666 0.683051 C\n0.711746 0.750334 0.316949 C\n0.297394 0.075443 0.795657 C\n0.797394 0.924557 0.204343 C\n0.640569 0.209174 0.798060 C\n0.140569 0.790826 0.201940 C\n0.749655 0.262125 0.810217 C\n0.249655 0.737875 0.189783 C\n0.595033 0.183433 0.918971 C\n0.095033 0.816567 0.081029 C\n0.643448 0.080767 0.739019 C\n0.143448 0.919233 0.260981 C\n0.462311 0.265998 0.434161 C\n0.962311 0.734002 0.565839 C\n0.495423 0.132364 0.393541 C\n0.995423 0.867636 0.606459 C\n0.540286 0.368396 0.398840 C\n0.040286 0.631604 0.601160 C\n0.363117 0.305485 0.373276 C\n0.863117 0.694515 0.626724 C\n0.626397 0.636338 0.812749 Cl\n0.126397 0.363662 0.187251 Cl\n0.455477 0.787977 0.838643 Cl\n0.955477 0.212023 0.161357 Cl\n0.450315 0.529194 0.899014 Cl\n0.950315 0.470806 0.100986 Cl\n0.785951 0.330205 0.676289 Cl\n0.285951 0.669795 0.323711 Cl\n0.754410 0.380624 0.906816 Cl\n0.254410 0.619376 0.093184 Cl\n0.836215 0.149283 0.849461 Cl\n0.336215 0.850717 0.150539 Cl\n0.424287 0.016283 0.461349 Cl\n0.924287 0.983717 0.538651 Cl\n0.484642 0.119720 0.245693 Cl\n0.984642 0.880280 0.754307 Cl\n0.617643 0.105459 0.430841 Cl\n0.117643 0.894541 0.569159 Cl\n0.322330 0.268760 0.008201 Cl\n0.822330 0.731240 0.991799 Cl\n0.187231 0.418254 0.880694 Cl\n0.687231 0.581746 0.119306 Cl\n0.136579 0.169629 0.947717 Cl\n0.636579 0.830371 0.052283 Cl\n0.584258 0.293358 0.737275 O\n0.084258 0.706642 0.262725 O\n0.487792 0.485726 0.661416 O\n0.987792 0.514274 0.338584 O\n0.368160 0.279124 0.769050 O\n0.868160 0.720876 0.230950 O\n0.449787 0.263228 0.546435 O\n0.949787 0.736772 0.453565 O\n0.614960 0.627009 0.567784 F\n0.114960 0.372991 0.432216 F\n0.550985 0.801038 0.616598 F\n0.050985 0.198962 0.383402 F\n0.483337 0.697062 0.487172 F\n0.983337 0.302938 0.512828 F\n0.343494 0.760406 0.625781 F\n0.843494 0.239594 0.374219 F\n0.326059 0.574217 0.566515 F\n0.826059 0.425783 0.433485 F\n0.299271 0.609868 0.741253 F\n0.799271 0.390132 0.258747 F\n0.611786 0.372139 0.478947 F\n0.111786 0.627861 0.521053 F\n0.498849 0.481192 0.394736 F\n0.998849 0.518808 0.605264 F\n0.584736 0.353669 0.300455 F\n0.084736 0.646331 0.699545 F\n0.376367 0.354661 0.267583 F\n0.876367 0.645339 0.732417 F\n0.318648 0.393160 0.431700 F\n0.818648 0.606840 0.568300 F\n0.300264 0.211161 0.366806 F\n0.800264 0.788839 0.633194 F\n0.235741 0.178159 0.597199 F\n0.735741 0.821841 0.402801 F\n0.222603 0.368018 0.644825 F\n0.722603 0.631982 0.355175 F\n0.116734 0.230928 0.705027 F\n0.616734 0.769072 0.294973 F\n0.215759 0.011362 0.775243 F\n0.715759 0.988638 0.224757 F\n0.364261 0.044046 0.719549 F\n0.864261 0.955954 0.280451 F\n0.330675 0.034880 0.897405 F\n0.830675 0.965120 0.102595 F\n0.659251 0.135137 0.994032 F\n0.159251 0.864863 0.005968 F\n0.520135 0.102755 0.913748 F\n0.020135 0.897245 0.086252 F\n0.558888 0.287586 0.959672 F\n0.058888 0.712414 0.040328 F\n0.555318 0.059439 0.694688 F\n0.055318 0.940561 0.305312 F\n0.708873 0.079911 0.655111 F\n0.208873 0.920089 0.344889 F\n0.664672 0.984735 0.810906 F\n0.164672 0.015265 0.189094 F\n",
"nsites": 116,
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"elements": [
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"Al",
"C",
"Cl",
"O",
"F"
],
"chemical_system": "Al-C-Cl-F-Li-O",
"density": 2.1561152884114954,
"density_atomic": 0.06428544497927106,
"volume": 1804.4520036752388,
"volume_molar": 9.367813759307177,
"formula_full": "Li2 Al2 C32 Cl24 O8 F48",
"formula_reduced": "LiAlC16Cl12(OF6)4",
"formula_anonymous": "ABC4D12E16F24",
"energy": -637.86338228,
"energy_per_atom": -5.498822261034483,
"energy_above_hull": null,
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"total_magnetization": 4.16e-05,
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"updated_at": "2021-11-28T01:36:53.608000Z",
"spacegroup": 4
},
{
"id": "mp-772294",
"created_at": "2022-09-04T14:45:11.772937Z",
"structure_string": "Na10 Li2 Fe4 P4 C4 O28\n1.0\n6.590290 0.000000 0.000000\n0.000000 8.987466 0.000000\n0.000000 0.208320 10.395721\nNa Li Fe P C O\n10 2 4 4 4 28\ndirect\n0.496802 0.081514 0.880192 Na\n0.503198 0.081514 0.380192 Na\n0.251334 0.260626 0.624855 Na\n0.749096 0.260632 0.624710 Na\n0.250904 0.260632 0.124710 Na\n0.748666 0.260626 0.124855 Na\n0.752092 0.739922 0.875354 Na\n0.247908 0.739922 0.375354 Na\n0.000483 0.915883 0.619790 Na\n0.999517 0.915883 0.119790 Na\n0.246187 0.728903 0.877356 Li\n0.753813 0.728903 0.377356 Li\n0.999521 0.356373 0.892719 Fe\n0.000479 0.356373 0.392719 Fe\n0.502200 0.646978 0.606729 Fe\n0.497800 0.646978 0.106729 Fe\n0.495647 0.417162 0.849068 P\n0.504353 0.417162 0.349068 P\n0.004109 0.588908 0.649576 P\n0.995891 0.588908 0.149576 P\n0.006700 0.054699 0.866071 C\n0.993300 0.054699 0.366071 C\n0.498136 0.939823 0.635566 C\n0.501864 0.939823 0.135566 C\n0.499896 0.083555 0.643135 O\n0.500104 0.083555 0.143135 O\n0.999452 0.119728 0.977245 O\n0.000548 0.119728 0.477245 O\n0.998718 0.137414 0.761528 O\n0.001282 0.137414 0.261528 O\n0.310731 0.318143 0.890149 O\n0.686528 0.326675 0.893782 O\n0.313472 0.326675 0.393782 O\n0.689269 0.318143 0.390149 O\n0.500144 0.434325 0.699709 O\n0.000378 0.433441 0.588815 O\n0.499856 0.434325 0.199709 O\n0.999622 0.433441 0.088815 O\n0.483844 0.572861 0.909594 O\n0.011954 0.572872 0.799789 O\n0.516156 0.572861 0.409594 O\n0.988046 0.572872 0.299789 O\n0.814636 0.682657 0.608148 O\n0.190340 0.681894 0.603308 O\n0.809660 0.681894 0.103308 O\n0.185364 0.682657 0.108148 O\n0.494463 0.856138 0.739545 O\n0.505537 0.856138 0.239545 O\n0.500719 0.877751 0.523325 O\n0.499281 0.877751 0.023325 O\n0.020961 0.911122 0.859943 O\n0.979039 0.911122 0.359943 O\n",
"nsites": 52,
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"elements": [
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"Fe",
"P",
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],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.93166604860092,
"density_atomic": 0.08445141721055709,
"volume": 615.7386307721973,
"volume_molar": 7.130893665153537,
"formula_full": "Na10 Li2 Fe4 P4 C4 O28",
"formula_reduced": "Na5LiFe2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -366.80377212,
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"updated_at": "2021-11-28T01:36:52.964000Z",
"spacegroup": 7
},
{
"id": "mp-1234188",
"created_at": "2022-09-04T14:45:13.729208Z",
"structure_string": "Rb2 Mg1 Cu4 H5 S4 O20\n1.0\n9.319915 -0.239640 5.993528\n4.114413 5.022501 0.404785\n-1.681585 0.296859 8.386018\nRb Mg Cu H S O\n2 1 4 5 4 20\ndirect\n0.997570 0.504065 0.486852 Rb\n0.522071 0.361292 0.505040 Rb\n0.382817 0.947223 0.558157 Mg\n0.240009 0.998317 0.002033 Cu\n0.245925 0.492656 0.006581 Cu\n0.783062 0.979877 0.967446 Cu\n0.763065 0.490889 0.023589 Cu\n0.053938 0.439551 0.972961 H\n0.306190 0.702088 0.177083 H\n0.537488 0.458841 0.979386 H\n0.709783 0.326020 0.804372 H\n0.825799 0.730724 0.163045 H\n0.432703 0.079046 0.257513 S\n0.090639 0.940816 0.735000 S\n0.927382 0.067678 0.272257 S\n0.563174 0.904063 0.721187 S\n0.037001 0.148516 0.224234 O\n0.027356 0.776160 0.218033 O\n0.330614 0.136200 0.170730 O\n0.324818 0.231299 0.452772 O\n0.173267 0.315449 0.935522 O\n0.348017 0.648217 0.049378 O\n0.230859 0.862671 0.557987 O\n0.542672 0.149857 0.184017 O\n0.163998 0.825044 0.851359 O\n0.479711 0.179560 0.809412 O\n0.524201 0.798477 0.258714 O\n0.821623 0.172899 0.182384 O\n0.439903 0.842280 0.762185 O\n0.828110 0.167660 0.464666 O\n0.664176 0.342327 0.930223 O\n0.853760 0.670518 0.040225 O\n0.621009 0.861870 0.526661 O\n0.688813 0.731896 0.770110 O\n0.982197 0.228745 0.796751 O\n0.999081 0.846581 0.717288 O\n",
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],
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"formula_full": "Rb2 Mg1 Cu4 H5 S4 O20",
"formula_reduced": "Rb2MgCu4H5(SO5)4",
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"energy": -211.31819546,
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"updated_at": "2021-11-28T01:36:55.619000Z",
"spacegroup": 1
},
{
"id": "mp-1233102",
"created_at": "2022-09-04T14:45:09.638960Z",
"structure_string": "La2 Mg1 Co2 Sb2 Pb2 O12\n1.0\n6.007011 0.476881 0.030747\n0.454387 7.237553 -0.105322\n0.089793 -0.083806 7.364070\nLa Mg Co Sb Pb O\n2 1 2 2 2 12\ndirect\n0.521122 0.370438 0.781206 La\n0.002503 0.117382 0.229395 La\n0.785230 0.723374 0.258618 Mg\n0.012808 0.461650 0.514124 Co\n0.554733 0.914865 0.953281 Co\n0.992250 0.502654 0.982160 Sb\n0.514340 0.024514 0.480664 Sb\n0.358113 0.558817 0.295061 Pb\n0.997426 0.927240 0.710262 Pb\n0.640045 0.985476 0.216548 O\n0.124975 0.548915 0.740896 O\n0.448637 0.057952 0.753206 O\n0.897516 0.448283 0.266049 O\n0.237382 0.909439 0.433259 O\n0.675136 0.637336 0.974300 O\n0.782021 0.166655 0.524132 O\n0.287884 0.360169 0.046978 O\n0.321626 0.270633 0.453524 O\n0.872802 0.265297 0.929676 O\n0.722326 0.784990 0.520814 O\n0.072553 0.734756 0.110846 O\n",
"nsites": 21,
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"elements": [
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],
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"density": 6.621038592535654,
"density_atomic": 0.06593688994648282,
"volume": 318.4863589569434,
"volume_molar": 9.133188970374285,
"formula_full": "La2 Mg1 Co2 Sb2 Pb2 O12",
"formula_reduced": "La2MgCo2Sb2(PbO6)2",
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"energy": -144.52538145,
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{
"id": "mp-1196380",
"created_at": "2022-09-04T14:45:07.749751Z",
"structure_string": "Sm4 Ag4 H16 C8 S4 O40\n1.0\n14.204656 0.000000 0.000000\n0.000000 6.696234 0.000000\n0.000000 1.200754 8.982678\nSm Ag H C S O\n4 4 16 8 4 40\ndirect\n0.909782 0.225795 0.214103 Sm\n0.409782 0.774205 0.285897 Sm\n0.090218 0.774205 0.785897 Sm\n0.590218 0.225795 0.714103 Sm\n0.745438 0.715667 0.226980 Ag\n0.245438 0.284333 0.273020 Ag\n0.254562 0.284333 0.773020 Ag\n0.754562 0.715667 0.726980 Ag\n0.098689 0.323617 0.046529 H\n0.598689 0.676383 0.453471 H\n0.901311 0.676383 0.953471 H\n0.401311 0.323617 0.546529 H\n0.097710 0.090438 0.098414 H\n0.597710 0.909562 0.401586 H\n0.902290 0.909562 0.901586 H\n0.402290 0.090438 0.598414 H\n0.023393 0.202483 0.522560 H\n0.523393 0.797517 0.977440 H\n0.976607 0.797517 0.477440 H\n0.476607 0.202483 0.022560 H\n0.050133 0.398800 0.410451 H\n0.550133 0.601200 0.089549 H\n0.949867 0.601200 0.589549 H\n0.449867 0.398800 0.910451 H\n0.778251 0.123339 0.516890 C\n0.278251 0.876661 0.983110 C\n0.221749 0.876661 0.483110 C\n0.721749 0.123339 0.016890 C\n0.763252 0.351219 0.474608 C\n0.263252 0.648781 0.025392 C\n0.236748 0.648781 0.525392 C\n0.736748 0.351219 0.974608 C\n0.973397 0.272048 0.807675 S\n0.473397 0.727952 0.692325 S\n0.026603 0.727952 0.192325 S\n0.526603 0.272048 0.307675 S\n0.705936 0.439246 0.550611 O\n0.205936 0.560754 0.949389 O\n0.294064 0.560754 0.449389 O\n0.794064 0.439246 0.050611 O\n0.833084 0.035802 0.437901 O\n0.333084 0.964198 0.062099 O\n0.166916 0.964198 0.562099 O\n0.666916 0.035802 0.937901 O\n0.090856 0.222859 0.135159 O\n0.590856 0.777141 0.364841 O\n0.909144 0.777141 0.864841 O\n0.409144 0.222859 0.635159 O\n0.927329 0.166284 0.945234 O\n0.427329 0.833716 0.554766 O\n0.072671 0.833716 0.054766 O\n0.572671 0.166284 0.445234 O\n0.037557 0.431439 0.852158 O\n0.537557 0.568561 0.647842 O\n0.962443 0.568561 0.147842 O\n0.462443 0.431439 0.352158 O\n0.903582 0.362128 0.699813 O\n0.403582 0.637872 0.800187 O\n0.096418 0.637872 0.300187 O\n0.596418 0.362128 0.199813 O\n0.031866 0.119102 0.741298 O\n0.531866 0.880898 0.758702 O\n0.968134 0.880898 0.258702 O\n0.468134 0.119102 0.241298 O\n0.012271 0.274044 0.422553 O\n0.512271 0.725956 0.077447 O\n0.987729 0.725956 0.577447 O\n0.487729 0.274044 0.922553 O\n0.730371 0.041545 0.628503 O\n0.230371 0.958455 0.871497 O\n0.269629 0.958455 0.371497 O\n0.769629 0.041545 0.128503 O\n0.808973 0.431601 0.361407 O\n0.308973 0.568399 0.138593 O\n0.191027 0.568399 0.638593 O\n0.691027 0.431601 0.861407 O\n",
"nsites": 76,
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],
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"density": 3.718595509858007,
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"formula_full": "Sm4 Ag4 H16 C8 S4 O40",
"formula_reduced": "SmAgH4C2SO10",
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"energy": -510.00781054,
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"spacegroup": 14
},
{
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"Li",
"Mn",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Li-Mn-O-P",
"density": 3.464855412752523,
"density_atomic": 0.09216105206779897,
"volume": 911.4479285480028,
"volume_molar": 6.534366334674399,
"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E3F12",
"energy": -633.8447425300001,
"energy_per_atom": -7.545770744404763,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -578.62074253,
"band_gap": 2.3362,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 48.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.731000Z",
"spacegroup": 6
},
{
"id": "mp-1234553",
"created_at": "2022-09-04T14:45:14.503601Z",
"structure_string": "Mg1 Zn3 Cu2 H14 S2 O18\n1.0\n5.537653 0.228213 0.356158\n0.198347 6.766381 -0.530462\n0.693032 -0.079452 10.707014\nMg Zn Cu H S O\n1 3 2 14 2 18\ndirect\n0.874973 0.752127 0.682357 Mg\n0.024367 0.027084 0.012853 Zn\n0.457496 0.733936 0.526743 Zn\n0.404821 0.232120 0.460899 Zn\n0.981559 0.018877 0.488471 Cu\n0.981558 0.390069 0.414089 Cu\n0.760165 0.358594 0.057089 H\n0.249647 0.665772 0.940991 H\n0.662742 0.253389 0.934234 H\n0.351538 0.752650 0.068669 H\n0.849199 0.655846 0.903687 H\n0.141306 0.345778 0.135238 H\n0.597033 0.790200 0.913062 H\n0.395251 0.215396 0.092334 H\n0.776925 0.120787 0.301258 H\n0.235984 0.904812 0.726435 H\n0.342904 0.902914 0.332899 H\n0.651197 0.087607 0.667668 H\n0.351774 0.531448 0.336371 H\n0.644044 0.458005 0.641938 H\n0.272710 0.299058 0.790354 S\n0.751267 0.713539 0.205118 S\n0.246076 0.298220 0.654011 O\n0.790245 0.700974 0.337654 O\n0.538990 0.294064 0.802466 O\n0.483489 0.706473 0.195050 O\n0.138588 0.474337 0.864986 O\n0.890227 0.548545 0.119357 O\n0.169419 0.114983 0.838355 O\n0.833021 0.908780 0.163661 O\n0.317699 0.952077 0.423026 O\n0.704609 0.971750 0.606987 O\n0.286783 0.509082 0.423189 O\n0.718490 0.550963 0.586598 O\n0.735186 0.227011 0.370030 O\n0.217347 0.778545 0.678432 O\n0.303806 0.788839 0.985161 O\n0.708410 0.229080 0.019756 O\n0.773424 0.777102 0.875523 O\n0.219069 0.209165 0.122996 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Mg",
"Zn",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Mg-O-S-Zn",
"density": 2.9730253733860708,
"density_atomic": 0.10032285738379301,
"volume": 398.71272652230033,
"volume_molar": 6.002760404801695,
"formula_full": "Mg1 Zn3 Cu2 H14 S2 O18",
"formula_reduced": "MgZn3Cu2H14(SO9)2",
"formula_anonymous": "AB2C2D3E14F18",
"energy": -217.3546779,
"energy_per_atom": -5.4338669475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.9886779,
"band_gap": 1.3081999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.314000Z",
"spacegroup": 1
}
]
}