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{
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"results": [
{
"id": "mp-850533",
"created_at": "2022-09-04T14:42:51.957673Z",
"structure_string": "Fe3 Ni2 P6 W1 O24\n1.0\n8.535700 -0.087964 -0.062089\n4.313046 -7.506530 0.000000\n4.313046 -2.514186 -7.072967\nFe Ni P W O\n3 2 6 1 24\ndirect\n0.070302 0.643233 0.643233 Fe\n0.435100 0.854966 0.854966 Fe\n0.930829 0.356391 0.356391 Fe\n0.016344 0.994552 0.994552 Ni\n0.503039 0.498987 0.498987 Ni\n0.243838 0.253753 0.549656 P\n0.243838 0.952753 0.253753 P\n0.243838 0.549656 0.952753 P\n0.749141 0.460689 0.045708 P\n0.749141 0.045708 0.744463 P\n0.749141 0.744463 0.460689 P\n0.572895 0.142368 0.142368 W\n0.066974 0.109304 0.321779 O\n0.066974 0.501943 0.109304 O\n0.066974 0.321779 0.501943 O\n0.226158 0.090870 0.742497 O\n0.430964 0.179525 0.389461 O\n0.279796 0.409949 0.553277 O\n0.226158 0.940475 0.090870 O\n0.279796 0.756978 0.409949 O\n0.566122 0.610021 0.003387 O\n0.279796 0.553277 0.756978 O\n0.769706 0.256833 0.064703 O\n0.566122 0.003387 0.820469 O\n0.430964 0.000050 0.179525 O\n0.226158 0.742497 0.940475 O\n0.724823 0.440797 0.243911 O\n0.430964 0.389461 0.000050 O\n0.724823 0.243911 0.590468 O\n0.769706 0.064703 0.908759 O\n0.724823 0.590468 0.440797 O\n0.566122 0.820469 0.610021 O\n0.769706 0.908759 0.256833 O\n0.932976 0.687284 0.492538 O\n0.932976 0.492538 0.887202 O\n0.932976 0.887202 0.687284 O\n",
"nsites": 36,
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"elements": [
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],
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"volume_molar": 7.513780213311232,
"formula_full": "Fe3 Ni2 P6 W1 O24",
"formula_reduced": "Fe3Ni2P6WO24",
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"energy": -284.19600282,
"energy_per_atom": -7.894333411666667,
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"band_gap": 2.1213,
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"updated_at": "2021-11-28T01:35:53.076000Z",
"spacegroup": 146
},
{
"id": "mp-771900",
"created_at": "2022-09-04T14:42:52.003259Z",
"structure_string": "Li24 Al8 Co8 O32\n1.0\n-5.303593 5.303593 6.787546\n5.303593 -5.303593 6.787546\n5.303593 5.303593 -6.787546\nLi Al Co O\n24 8 8 32\ndirect\n0.926327 0.107591 0.154337 Li\n0.823673 0.142409 0.345663 Li\n0.892409 0.046747 0.818736 Li\n0.521989 0.176327 0.318736 Li\n0.443519 0.294597 0.135649 Li\n0.719576 0.567341 0.146573 Li\n0.857591 0.203253 0.681264 Li\n0.228011 0.073673 0.181264 Li\n0.705403 0.841052 0.148922 Li\n0.432659 0.579232 0.152236 Li\n0.796747 0.478011 0.654337 Li\n0.953253 0.771989 0.845663 Li\n0.426996 0.280424 0.847764 Li\n0.317341 0.670768 0.347764 Li\n0.044597 0.408948 0.351078 Li\n0.692130 0.556481 0.851078 Li\n0.030424 0.682659 0.353427 Li\n0.420768 0.573004 0.853427 Li\n0.591052 0.942130 0.635649 Li\n0.158948 0.307870 0.864351 Li\n0.306481 0.955403 0.364351 Li\n0.329232 0.676996 0.646573 Li\n0.057870 0.693519 0.648922 Li\n0.323004 0.969576 0.652236 Li\n0.750354 0.414217 0.302239 Al\n0.551886 0.249646 0.663863 Al\n0.164217 0.361978 0.163863 Al\n0.585783 0.888022 0.336137 Al\n0.638022 0.801886 0.802239 Al\n0.999646 0.835783 0.197761 Al\n0.111978 0.448114 0.697761 Al\n0.198114 0.000354 0.836137 Al\n0.450191 0.925567 0.998418 Co\n0.675567 0.177149 0.975376 Co\n0.548226 0.549809 0.475376 Co\n0.822851 0.798226 0.498418 Co\n0.299809 0.324433 0.501582 Co\n0.074433 0.072851 0.524624 Co\n0.201773 0.700191 0.024624 Co\n0.927149 0.451773 0.001582 Co\n0.832928 0.267096 0.244300 O\n0.338629 0.082928 0.065832 O\n0.600910 0.352363 0.079449 O\n0.864042 0.640788 0.093394 O\n0.885958 0.609212 0.406606 O\n0.645057 0.394676 0.397481 O\n0.411371 0.167072 0.434168 O\n0.359212 0.452605 0.223254 O\n0.520648 0.114042 0.723254 O\n0.917072 0.982904 0.255700 O\n0.144676 0.247196 0.249619 O\n0.752423 0.354942 0.749619 O\n0.647637 0.727087 0.248547 O\n0.102363 0.522913 0.251453 O\n0.478539 0.399090 0.751453 O\n0.605324 0.002804 0.250381 O\n0.727203 0.661371 0.744300 O\n0.229352 0.135958 0.776746 O\n0.390788 0.797395 0.276746 O\n0.732904 0.977203 0.565832 O\n0.477087 0.728539 0.579449 O\n0.104942 0.855324 0.102519 O\n0.997196 0.247577 0.602519 O\n0.202605 0.479352 0.593394 O\n0.547395 0.770648 0.906606 O\n0.752804 0.002423 0.897481 O\n0.149090 0.897637 0.420551 O\n0.272913 0.521461 0.920550 O\n0.017096 0.272797 0.934168 O\n0.022797 0.588629 0.755700 O\n0.271461 0.850910 0.748547 O\n0.997577 0.895057 0.750381 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Al",
"Co",
"O"
],
"chemical_system": "Al-Co-Li-O",
"density": 2.9699513633165657,
"density_atomic": 0.09427994961778893,
"volume": 763.6830555371329,
"volume_molar": 6.3875095228770995,
"formula_full": "Li24 Al8 Co8 O32",
"formula_reduced": "Li3AlCoO4",
"formula_anonymous": "ABC3D4",
"energy": -455.81877169,
"energy_per_atom": -6.330816273472222,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -420.73077169,
"band_gap": 1.7269,
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"updated_at": "2021-11-28T01:35:59.606000Z",
"spacegroup": 88
},
{
"id": "mp-1195619",
"created_at": "2022-09-04T14:42:51.799251Z",
"structure_string": "Pb16 N8 O40\n1.0\n5.812160 0.000000 0.000000\n0.000000 11.675362 0.000000\n0.000000 0.000000 15.067878\nPb N O\n16 8 40\ndirect\n0.737769 0.381804 0.336024 Pb\n0.237769 0.118196 0.663976 Pb\n0.262231 0.881804 0.163976 Pb\n0.762231 0.618196 0.836024 Pb\n0.262231 0.618196 0.663976 Pb\n0.762231 0.881804 0.336024 Pb\n0.737769 0.118196 0.836024 Pb\n0.237769 0.381804 0.163976 Pb\n0.732129 0.131682 0.180444 Pb\n0.232129 0.368318 0.819556 Pb\n0.267871 0.631682 0.319556 Pb\n0.767871 0.868318 0.680444 Pb\n0.267871 0.868318 0.819556 Pb\n0.767871 0.631682 0.180444 Pb\n0.732129 0.368318 0.680444 Pb\n0.232129 0.131682 0.319556 Pb\n0.649531 0.124473 0.491004 N\n0.149531 0.375527 0.508996 N\n0.350469 0.624473 0.008996 N\n0.850469 0.875527 0.991004 N\n0.350469 0.875527 0.508996 N\n0.850469 0.624473 0.491004 N\n0.649531 0.375527 0.991004 N\n0.149531 0.124473 0.008996 N\n0.473313 0.253428 0.249328 O\n0.973313 0.246572 0.750672 O\n0.526687 0.753428 0.250672 O\n0.026687 0.746572 0.749328 O\n0.526687 0.746572 0.750672 O\n0.026687 0.753428 0.249328 O\n0.473313 0.246572 0.749328 O\n0.973313 0.253428 0.250672 O\n0.505963 0.510221 0.244878 O\n0.005963 0.989779 0.755122 O\n0.494037 0.010221 0.255122 O\n0.994037 0.489779 0.744878 O\n0.494037 0.489779 0.755122 O\n0.994037 0.010221 0.244878 O\n0.505963 0.989779 0.744878 O\n0.005963 0.510221 0.255122 O\n0.767738 0.102367 0.423016 O\n0.267738 0.397633 0.576984 O\n0.232262 0.602367 0.076984 O\n0.732262 0.897633 0.923016 O\n0.232262 0.897633 0.576984 O\n0.732262 0.602367 0.423016 O\n0.767738 0.397633 0.923016 O\n0.267738 0.102367 0.076984 O\n0.465040 0.183159 0.482934 O\n0.965040 0.316841 0.517066 O\n0.534960 0.683159 0.017066 O\n0.034960 0.816841 0.982934 O\n0.534960 0.816841 0.517066 O\n0.034960 0.683159 0.482934 O\n0.465040 0.316841 0.982934 O\n0.965040 0.183159 0.017066 O\n0.707409 0.089697 0.567107 O\n0.207409 0.410303 0.432893 O\n0.292591 0.589697 0.932893 O\n0.792591 0.910303 0.067107 O\n0.292591 0.910303 0.432893 O\n0.792591 0.589697 0.567107 O\n0.707409 0.410303 0.067107 O\n0.207409 0.089697 0.932893 O\n",
"nsites": 64,
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"elements": [
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"N",
"O"
],
"chemical_system": "N-O-Pb",
"density": 6.605227427610122,
"density_atomic": 0.06259216340813752,
"volume": 1022.4922181181463,
"volume_molar": 9.621237599237656,
"formula_full": "Pb16 N8 O40",
"formula_reduced": "Pb2NO5",
"formula_anonymous": "AB2C5",
"energy": -399.35247955,
"energy_per_atom": -6.23988249296875,
"energy_above_hull": null,
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"energy_uncorrected": -371.87247955,
"band_gap": 0.0005999999999999,
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"updated_at": "2021-11-28T01:35:53.423000Z",
"spacegroup": 61
},
{
"id": "mp-1211505",
"created_at": "2022-09-04T14:42:52.516159Z",
"structure_string": "Li3 U3 Br12\n1.0\n3.673896 -6.363375 0.000000\n3.673896 6.363375 0.000000\n0.000000 0.000000 12.723811\nLi U Br\n3 3 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.666667 0.333333 0.500000 Li\n0.333333 0.666667 0.500000 Li\n0.666667 0.333333 0.000000 U\n0.333333 0.666667 0.000000 U\n0.000000 0.000000 0.500000 U\n0.332965 0.332965 0.617602 Br\n0.667035 0.667035 0.382398 Br\n0.667035 0.000000 0.617602 Br\n0.332965 0.000000 0.382398 Br\n0.000000 0.667035 0.617602 Br\n0.000000 0.332965 0.382398 Br\n0.320115 0.320115 0.123342 Br\n0.679885 0.679885 0.876658 Br\n0.679885 0.000000 0.123342 Br\n0.320115 0.000000 0.876658 Br\n0.000000 0.679885 0.123342 Br\n0.000000 0.320115 0.876658 Br\n",
"nsites": 18,
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"elements": [
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"U",
"Br"
],
"chemical_system": "Br-Li-U",
"density": 4.727579132425494,
"density_atomic": 0.030255959096829405,
"volume": 594.9241252737635,
"volume_molar": 19.903982355102652,
"formula_full": "Li3 U3 Br12",
"formula_reduced": "LiUBr4",
"formula_anonymous": "ABC4",
"energy": -90.45961372,
"energy_per_atom": -5.025534095555555,
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"band_gap": 0.0003999999999999,
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"updated_at": "2021-11-28T01:35:55.548000Z",
"spacegroup": 162
},
{
"id": "mp-12046",
"created_at": "2022-09-04T14:42:52.241941Z",
"structure_string": "Rb3 Na1 Ru2 O8\n1.0\n3.103765 -5.375879 0.000000\n3.103765 5.375879 0.000000\n0.000000 0.000000 8.064527\nRb Na Ru O\n3 1 2 8\ndirect\n0.666667 0.333333 0.340916 Rb\n0.000000 0.000000 0.000000 Rb\n0.333333 0.666667 0.659084 Rb\n0.000000 0.000000 0.500000 Na\n0.666667 0.333333 0.778822 Ru\n0.333333 0.666667 0.221178 Ru\n0.177990 0.355980 0.307526 O\n0.644020 0.822010 0.307526 O\n0.177990 0.822010 0.307526 O\n0.822010 0.644020 0.692474 O\n0.822010 0.177990 0.692474 O\n0.355980 0.177990 0.692474 O\n0.666667 0.333333 0.998464 O\n0.333333 0.666667 0.001536 O\n",
"nsites": 14,
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"elements": [
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"Na",
"Ru",
"O"
],
"chemical_system": "Na-O-Rb-Ru",
"density": 3.760934837217887,
"density_atomic": 0.05202125475946654,
"volume": 269.1207673619667,
"volume_molar": 11.576308160664126,
"formula_full": "Rb3 Na1 Ru2 O8",
"formula_reduced": "Rb3Na(RuO4)2",
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"energy": -86.29330419,
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"updated_at": "2021-11-28T01:35:48.314000Z",
"spacegroup": 164
},
{
"id": "mp-759841",
"created_at": "2022-09-04T14:42:52.255590Z",
"structure_string": "Li8 Mn16 O4 F32\n1.0\n8.275419 0.000000 0.000000\n0.113679 10.090070 0.000000\n0.092089 4.129355 9.618946\nLi Mn O F\n8 16 4 32\ndirect\n0.534583 0.773441 0.716251 Li\n0.027690 0.721764 0.766652 Li\n0.936489 0.897723 0.261557 Li\n0.537922 0.415133 0.773839 Li\n0.467833 0.593486 0.239678 Li\n0.023093 0.066560 0.722517 Li\n0.968245 0.255719 0.210483 Li\n0.473020 0.223545 0.286211 Li\n0.760608 0.841195 0.927360 Mn\n0.775934 0.955030 0.485996 Mn\n0.516680 0.924772 0.191399 Mn\n0.702120 0.505456 0.032999 Mn\n0.277180 0.698156 0.493266 Mn\n0.638678 0.686068 0.446930 Mn\n0.182855 0.821463 0.027103 Mn\n0.971348 0.430231 0.673478 Mn\n0.043126 0.550625 0.304329 Mn\n0.843320 0.183986 0.967821 Mn\n0.357688 0.306649 0.543175 Mn\n0.755825 0.309578 0.462125 Mn\n0.309848 0.500993 0.992142 Mn\n0.460450 0.031575 0.824954 Mn\n0.179891 0.013072 0.490883 Mn\n0.238181 0.162300 0.032550 Mn\n0.616055 0.919739 0.765739 O\n0.719308 0.893253 0.325390 O\n0.339545 0.979277 0.011550 O\n0.426226 0.728699 0.326918 O\n0.984012 0.950501 0.908459 F\n0.992707 0.921115 0.646229 F\n0.209542 0.711729 0.890486 F\n0.358322 0.852766 0.573817 F\n0.879116 0.650885 0.920959 F\n0.719703 0.739565 0.615097 F\n0.093732 0.860150 0.408802 F\n0.527038 0.586394 0.872896 F\n0.100040 0.604149 0.670797 F\n0.995339 0.760802 0.183925 F\n0.463515 0.551089 0.607048 F\n0.766804 0.383530 0.805612 F\n0.380572 0.339446 0.913099 F\n0.845342 0.530500 0.468887 F\n0.168021 0.462527 0.495883 F\n0.646451 0.675605 0.103984 F\n0.242635 0.590150 0.167730 F\n0.541576 0.428090 0.406395 F\n0.062485 0.256872 0.853356 F\n0.526390 0.251341 0.699164 F\n0.884856 0.414422 0.269296 F\n0.681951 0.020277 0.999157 F\n0.491035 0.415668 0.151071 F\n0.913061 0.243962 0.625305 F\n0.246852 0.104483 0.676426 F\n0.289215 0.218849 0.401679 F\n0.139708 0.343061 0.088621 F\n0.630679 0.147453 0.435591 F\n0.779446 0.292624 0.094608 F\n0.958555 0.125148 0.397993 F\n0.389504 0.098405 0.214068 F\n0.008056 0.078960 0.130262 F\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.321342278271109,
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"volume": 803.1777297042878,
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"formula_full": "Li8 Mn16 O4 F32",
"formula_reduced": "Li2Mn4OF8",
"formula_anonymous": "AB2C4D8",
"energy": -410.35719322,
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"updated_at": "2021-11-28T01:35:57.393000Z",
"spacegroup": 1
},
{
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