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{
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"results": [
{
"id": "mp-1290829",
"created_at": "2022-09-04T14:46:28.294156Z",
"structure_string": "Ba4 Y2 Mn6 O14\n1.0\n3.922452 -0.000008 0.000003\n0.000018 -4.102328 11.886829\n0.000017 -8.205043 -0.000126\nBa Y Mn O\n4 2 6 14\ndirect\n0.499996 0.816892 0.842213 Ba\n0.499992 0.817008 0.340920 Ba\n0.499988 0.182926 0.157838 Ba\n0.499979 0.183084 0.659222 Ba\n0.500013 0.499984 0.999939 Y\n0.500019 0.500001 0.499941 Y\n0.999982 0.000052 0.500112 Mn\n0.999998 0.650759 0.174548 Mn\n0.000015 0.349212 0.825393 Mn\n0.999905 0.999917 0.999976 Mn\n0.000010 0.658045 0.670905 Mn\n0.000006 0.341998 0.328928 Mn\n0.999991 0.000035 0.264571 O\n0.999970 0.000010 0.735649 O\n0.500013 0.627040 0.186359 O\n0.500021 0.608857 0.695465 O\n0.500009 0.373068 0.813438 O\n0.500020 0.391279 0.304305 O\n0.000022 0.620186 0.952295 O\n0.000026 0.620178 0.427337 O\n0.000010 0.379754 0.047604 O\n0.000023 0.379736 0.572628 O\n0.999996 0.830810 0.084613 O\n0.000013 0.836315 0.581955 O\n0.999999 0.163782 0.418306 O\n0.999981 0.169070 0.915537 O\n",
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"O"
],
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"formula_full": "Ba4 Y2 Mn6 O14",
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"energy": -213.49491683,
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"spacegroup": 65
},
{
"id": "mp-1351302",
"created_at": "2022-09-04T14:46:25.479568Z",
"structure_string": "Li8 Ni12 W4 O32\n1.0\n8.532026 0.000000 0.000000\n0.000000 8.532026 0.000000\n0.000000 0.000000 8.220280\nLi Ni W O\n8 12 4 32\ndirect\n0.497146 0.240002 0.618610 Li\n0.759998 0.502854 0.881390 Li\n0.240002 0.497146 0.381390 Li\n0.502854 0.759998 0.118610 Li\n0.002854 0.740002 0.631390 Li\n0.740002 0.002854 0.368610 Li\n0.259998 0.997146 0.868610 Li\n0.997146 0.259998 0.131390 Li\n0.630100 0.369900 0.250000 Ni\n0.877749 0.377491 0.501911 Ni\n0.122509 0.377749 0.751911 Ni\n0.877491 0.622251 0.251911 Ni\n0.122251 0.622509 0.001911 Ni\n0.369900 0.630100 0.750000 Ni\n0.869900 0.869900 0.000000 Ni\n0.622251 0.877491 0.748089 Ni\n0.377491 0.877749 0.498089 Ni\n0.622509 0.122251 0.998089 Ni\n0.377749 0.122509 0.248089 Ni\n0.130100 0.130100 0.500000 Ni\n0.377990 0.377990 0.000000 W\n0.622010 0.622010 0.500000 W\n0.122010 0.877990 0.250000 W\n0.877990 0.122010 0.750000 W\n0.604937 0.362472 0.999572 O\n0.375498 0.365825 0.234745 O\n0.106012 0.367973 0.522737 O\n0.637528 0.395063 0.500428 O\n0.877648 0.356987 0.735632 O\n0.867973 0.393988 0.272737 O\n0.143013 0.377648 0.985632 O\n0.365825 0.375498 0.765255 O\n0.634175 0.624502 0.265255 O\n0.856987 0.622352 0.485632 O\n0.132027 0.606012 0.772737 O\n0.122352 0.643013 0.235632 O\n0.362472 0.604937 0.000428 O\n0.893988 0.632027 0.022737 O\n0.624502 0.634175 0.734745 O\n0.395063 0.637528 0.499572 O\n0.895063 0.862472 0.250428 O\n0.124502 0.865825 0.015255 O\n0.393988 0.867973 0.727263 O\n0.862472 0.895063 0.749572 O\n0.622352 0.856987 0.514368 O\n0.632027 0.893988 0.977263 O\n0.356987 0.877648 0.264368 O\n0.134175 0.875498 0.484745 O\n0.865825 0.124502 0.984745 O\n0.643013 0.122352 0.764368 O\n0.367973 0.106012 0.477263 O\n0.377648 0.143013 0.014368 O\n0.137528 0.104937 0.249572 O\n0.606012 0.132027 0.227263 O\n0.875498 0.134175 0.515255 O\n0.104937 0.137528 0.750428 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Ni",
"W",
"O"
],
"chemical_system": "Li-Ni-O-W",
"density": 5.569889050385585,
"density_atomic": 0.09358302423813854,
"volume": 598.3991269345828,
"volume_molar": 6.435078166180652,
"formula_full": "Li8 Ni12 W4 O32",
"formula_reduced": "Li2Ni3WO8",
"formula_anonymous": "AB2C3D8",
"energy": -387.10885967,
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"band_gap": 0.2570000000000001,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.832000Z",
"spacegroup": 92
},
{
"id": "mp-1185589",
"created_at": "2022-09-04T14:46:26.807921Z",
"structure_string": "Mg149 Nb1\n1.0\n13.802107 -7.968792 0.000005\n-0.000121 15.937375 -0.000006\n0.000003 -0.000006 15.603437\nMg Nb\n149 1\ndirect\n0.602506 0.000371 0.000001 Mg\n0.397864 0.000370 0.000000 Mg\n0.194419 0.194555 0.000001 Mg\n0.000131 0.194552 0.999998 Mg\n0.599727 0.199455 0.999998 Mg\n0.399877 0.199935 1.000000 Mg\n0.800059 0.199937 0.999999 Mg\n0.397864 0.397492 0.999999 Mg\n0.999628 0.397490 0.999999 Mg\n0.199675 0.399350 0.999999 Mg\n0.800546 0.400276 0.999996 Mg\n0.599726 0.400274 -0.000001 Mg\n0.199772 0.599886 0.000001 Mg\n0.400111 0.599887 0.000002 Mg\n0.800065 0.600126 0.000001 Mg\n0.602508 0.602136 0.000000 Mg\n0.999630 0.602135 0.000000 Mg\n0.199677 0.800326 -0.000000 Mg\n0.600649 0.800326 0.999999 Mg\n0.400111 0.800226 0.000000 Mg\n0.000136 0.805583 0.000002 Mg\n0.805450 0.805581 -0.000002 Mg\n0.194421 0.999868 0.000001 Mg\n0.805451 0.999868 0.000001 Mg\n0.064962 0.129921 0.161632 Mg\n0.870080 0.935041 0.161633 Mg\n0.064960 0.935040 0.161633 Mg\n0.266963 0.133482 0.165891 Mg\n0.866518 0.133480 0.165888 Mg\n0.866524 0.733043 0.165891 Mg\n0.066604 0.533303 0.166382 Mg\n0.466697 0.533304 0.166382 Mg\n0.466696 0.933393 0.166382 Mg\n0.266089 0.333196 0.166433 Mg\n0.067110 0.333201 0.166433 Mg\n0.666799 0.733908 0.166432 Mg\n0.067112 0.733912 0.166433 Mg\n0.666797 0.932887 0.166431 Mg\n0.266089 0.932891 0.166432 Mg\n0.666667 0.333334 0.166448 Mg\n0.666909 0.133320 0.166714 Mg\n0.466414 0.133321 0.166712 Mg\n0.466415 0.333093 0.166712 Mg\n0.866680 0.333092 0.166714 Mg\n0.866682 0.533589 0.166714 Mg\n0.666907 0.533590 0.166715 Mg\n0.266814 0.533630 0.166810 Mg\n0.466373 0.733188 0.166808 Mg\n0.266814 0.733187 0.166809 Mg\n0.199202 0.199503 0.331488 Mg\n0.000297 0.199503 0.331489 Mg\n0.000297 0.800795 0.331489 Mg\n0.800498 0.800795 0.331490 Mg\n0.199206 0.999706 0.331488 Mg\n0.800497 0.999701 0.331485 Mg\n0.600271 0.999961 0.333088 Mg\n0.399690 0.999962 0.333089 Mg\n0.000038 0.399730 0.333087 Mg\n0.399694 0.399728 0.333090 Mg\n0.600272 0.600310 0.333090 Mg\n0.000037 0.600307 0.333089 Mg\n0.599893 0.199788 0.333153 Mg\n0.599895 0.400107 0.333152 Mg\n0.800210 0.400105 0.333154 Mg\n0.999999 -0.000002 0.333581 Mg\n0.399797 0.199899 0.333465 Mg\n0.800103 0.199899 0.333468 Mg\n0.800102 0.600199 0.333470 Mg\n0.200150 0.400303 0.333716 Mg\n0.599697 0.799850 0.333719 Mg\n0.200152 0.799851 0.333717 Mg\n0.400022 0.599978 0.333581 Mg\n0.199958 0.599978 0.333582 Mg\n0.400019 0.800041 0.333581 Mg\n0.266274 0.133139 0.500001 Mg\n0.866864 0.133134 0.500000 Mg\n0.066654 0.133318 0.499999 Mg\n0.466926 0.133991 0.500002 Mg\n0.667064 0.133992 0.500000 Mg\n0.266511 0.332843 0.500000 Mg\n0.066328 0.332838 0.500000 Mg\n0.466927 0.332935 0.499999 Mg\n0.866009 0.332937 0.500001 Mg\n0.666667 0.333331 0.500000 Mg\n0.667064 0.533071 0.500001 Mg\n0.866013 0.533073 0.500002 Mg\n0.467188 0.532812 0.500002 Mg\n0.065623 0.532813 0.499999 Mg\n0.266469 0.532933 0.499999 Mg\n0.066331 0.733491 0.499999 Mg\n0.667160 0.733487 0.500000 Mg\n0.467069 0.733533 0.500002 Mg\n0.266464 0.733534 0.500001 Mg\n0.866865 0.733731 0.500001 Mg\n0.866685 0.933343 0.500003 Mg\n0.066660 0.933339 0.500000 Mg\n0.266510 0.933672 0.500001 Mg\n0.667160 0.933668 0.499999 Mg\n0.467187 0.934377 0.500001 Mg\n0.400019 0.599975 0.666420 Mg\n0.199958 0.599980 0.666420 Mg\n0.400022 0.800043 0.666417 Mg\n0.200153 0.400303 0.666282 Mg\n0.599696 0.799850 0.666283 Mg\n0.200153 0.799849 0.666286 Mg\n0.399794 0.199898 0.666531 Mg\n0.800103 0.199902 0.666532 Mg\n0.800102 0.600200 0.666532 Mg\n0.999999 0.999998 0.666415 Mg\n0.599893 0.199787 0.666844 Mg\n0.599896 0.400106 0.666845 Mg\n0.800212 0.400107 0.666846 Mg\n0.600272 0.999964 0.666911 Mg\n0.399694 0.999965 0.666911 Mg\n0.000035 0.399726 0.666910 Mg\n0.399695 0.399732 0.666911 Mg\n0.600270 0.600306 0.666910 Mg\n0.000036 0.600305 0.666913 Mg\n0.199205 0.199500 0.668509 Mg\n0.000297 0.199500 0.668514 Mg\n0.000294 0.800796 0.668511 Mg\n0.800497 0.800793 0.668512 Mg\n0.199208 0.999706 0.668512 Mg\n0.800496 0.999703 0.668511 Mg\n0.266817 0.533630 0.833190 Mg\n0.466372 0.733186 0.833191 Mg\n0.266813 0.733186 0.833191 Mg\n0.666906 0.133317 0.833287 Mg\n0.466412 0.133319 0.833286 Mg\n0.466414 0.333095 0.833288 Mg\n0.866682 0.333097 0.833286 Mg\n0.866683 0.533590 0.833284 Mg\n0.666907 0.533587 0.833285 Mg\n0.666667 0.333333 0.833553 Mg\n0.266091 0.333199 0.833568 Mg\n0.067110 0.333204 0.833570 Mg\n0.666798 0.733909 0.833566 Mg\n0.067108 0.733905 0.833566 Mg\n0.666797 0.932890 0.833565 Mg\n0.266093 0.932889 0.833568 Mg\n0.066606 0.533304 0.833618 Mg\n0.466695 0.533300 0.833618 Mg\n0.466695 0.933393 0.833619 Mg\n0.266960 0.133482 0.834108 Mg\n0.866519 0.133478 0.834107 Mg\n0.866521 0.733040 0.834106 Mg\n0.064961 0.129920 0.838364 Mg\n0.870080 0.935041 0.838366 Mg\n0.064964 0.935044 0.838366 Mg\n0.999985 0.999990 0.000006 Nb\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Nb"
],
"chemical_system": "Mg-Nb",
"density": 1.7970143029644023,
"density_atomic": 0.04370294558908179,
"volume": 3432.262928233244,
"volume_molar": 13.779713652766915,
"formula_full": "Mg149 Nb1",
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"formula_anonymous": "AB149",
"energy": -251.01078095,
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"updated_at": "2021-11-28T01:37:35.140000Z",
"spacegroup": 187
},
{
"id": "mp-1220779",
"created_at": "2022-09-04T14:46:25.820815Z",
"structure_string": "Na20 Ni4 C4 O20\n1.0\n-4.469106 4.884409 0.000469\n-4.468878 -4.884195 0.000488\n-4.470807 0.000075 17.025584\nNa Ni C O\n20 4 4 20\ndirect\n0.109400 0.140273 0.749992 Na\n0.859799 0.890615 0.249999 Na\n0.609383 0.640269 0.749996 Na\n0.359747 0.390688 0.249994 Na\n0.809219 0.814685 0.876049 Na\n0.559338 0.564700 0.376072 Na\n0.309223 0.314661 0.876040 Na\n0.059383 0.064751 0.376072 Na\n0.935383 0.940719 0.623919 Na\n0.685241 0.690694 0.123943 Na\n0.435402 0.440761 0.623916 Na\n0.185266 0.190696 0.123952 Na\n0.806928 0.303785 0.889365 Na\n0.556861 0.053644 0.389336 Na\n0.307021 0.803790 0.889373 Na\n0.056890 0.553577 0.389359 Na\n0.946419 0.443199 0.610619 Na\n0.696128 0.192921 0.110633 Na\n0.446460 0.943150 0.610631 Na\n0.196168 0.692999 0.110626 Na\n0.502433 0.496989 0.000121 Ni\n0.252794 0.247606 0.500164 Ni\n0.752352 0.747435 0.499931 Ni\n0.002508 0.997360 0.999933 Ni\n0.589692 0.160534 0.749979 C\n0.339474 0.910325 0.250004 C\n0.089678 0.660501 0.749984 C\n0.839528 0.410353 0.249997 C\n0.455927 0.293533 0.749978 O\n0.206632 0.044204 0.250006 O\n0.955856 0.793464 0.749987 O\n0.706444 0.544027 0.250002 O\n0.555664 0.549706 0.894521 O\n0.305899 0.299710 0.394598 O\n0.055706 0.049805 0.894421 O\n0.805874 0.799879 0.394386 O\n0.700277 0.694252 0.605477 O\n0.450137 0.444131 0.105615 O\n0.200283 0.194100 0.605687 O\n0.950156 0.944253 0.105516 O\n0.621415 0.062376 0.816878 O\n0.370918 0.811778 0.316878 O\n0.121421 0.562376 0.816887 O\n0.871092 0.311954 0.316877 O\n0.688270 0.129192 0.683070 O\n0.437454 0.878432 0.183069 O\n0.188262 0.629186 0.683080 O\n0.937590 0.378566 0.183070 O\n",
"nsites": 48,
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"elements": [
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"Ni",
"C",
"O"
],
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"density": 2.374033992411114,
"density_atomic": 0.0645816815851546,
"volume": 743.2448152764385,
"volume_molar": 9.3248435348644,
"formula_full": "Na20 Ni4 C4 O20",
"formula_reduced": "Na5NiCO5",
"formula_anonymous": "ABC5D5",
"energy": -263.29383571,
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"updated_at": "2021-11-28T01:37:35.318000Z",
"spacegroup": 25
},
{
"id": "mp-1212309",
"created_at": "2022-09-04T14:46:23.825992Z",
"structure_string": "K8 Mg8 Mo12 O48\n1.0\n10.928401 0.000000 0.000000\n0.000000 10.928401 0.000000\n0.000000 0.000000 10.928401\nK Mg Mo O\n8 8 12 48\ndirect\n0.053856 0.053856 0.053856 K\n0.446144 0.946144 0.553856 K\n0.946144 0.553856 0.446144 K\n0.553856 0.446144 0.946144 K\n0.818657 0.818657 0.818657 K\n0.681343 0.181343 0.318657 K\n0.181343 0.318657 0.681343 K\n0.318657 0.681343 0.181343 K\n0.336324 0.336324 0.336324 Mg\n0.163676 0.663676 0.836324 Mg\n0.663676 0.836324 0.163676 Mg\n0.836324 0.163676 0.663676 Mg\n0.604040 0.604040 0.604040 Mg\n0.895960 0.395960 0.104040 Mg\n0.395960 0.104040 0.895960 Mg\n0.104040 0.895960 0.395960 Mg\n0.021673 0.211139 0.376482 Mo\n0.478327 0.788861 0.876482 Mo\n0.978327 0.711139 0.123518 Mo\n0.376482 0.021673 0.211139 Mo\n0.521673 0.288861 0.623518 Mo\n0.876482 0.478327 0.788861 Mo\n0.123518 0.978327 0.711139 Mo\n0.623518 0.521673 0.288861 Mo\n0.211139 0.376482 0.021673 Mo\n0.711139 0.123518 0.978327 Mo\n0.288861 0.623518 0.521673 Mo\n0.788861 0.876482 0.478327 Mo\n0.016243 0.054402 0.325211 O\n0.483757 0.945598 0.825211 O\n0.983757 0.554402 0.174789 O\n0.325211 0.016243 0.054402 O\n0.516243 0.445598 0.674789 O\n0.825211 0.483757 0.945598 O\n0.174789 0.983757 0.554402 O\n0.674789 0.516243 0.445598 O\n0.054402 0.325211 0.016243 O\n0.554402 0.174789 0.983757 O\n0.445598 0.674789 0.516243 O\n0.945598 0.825211 0.483757 O\n0.269695 0.485793 0.435036 O\n0.230305 0.514207 0.935036 O\n0.730305 0.985793 0.064964 O\n0.435036 0.269695 0.485793 O\n0.769695 0.014207 0.564964 O\n0.935036 0.230305 0.514207 O\n0.064964 0.730305 0.985793 O\n0.564964 0.769695 0.014207 O\n0.485793 0.435036 0.269695 O\n0.985793 0.064964 0.730305 O\n0.014207 0.564964 0.769695 O\n0.514207 0.935036 0.230305 O\n0.051092 0.807024 0.235302 O\n0.448908 0.192976 0.735302 O\n0.948908 0.307024 0.264698 O\n0.235302 0.051092 0.807024 O\n0.551092 0.692976 0.764698 O\n0.735302 0.448908 0.192976 O\n0.264698 0.948908 0.307024 O\n0.764698 0.551092 0.692976 O\n0.807024 0.235302 0.051092 O\n0.307024 0.264698 0.948908 O\n0.692976 0.764698 0.551092 O\n0.192976 0.735302 0.448908 O\n0.175697 0.258827 0.404399 O\n0.324303 0.741173 0.904399 O\n0.824303 0.758827 0.095601 O\n0.404399 0.175697 0.258827 O\n0.675697 0.241173 0.595601 O\n0.904399 0.324303 0.741173 O\n0.095601 0.824303 0.758827 O\n0.595601 0.675697 0.241173 O\n0.258827 0.404399 0.175697 O\n0.758827 0.095601 0.824303 O\n0.241173 0.595601 0.675697 O\n0.741173 0.904399 0.324303 O\n",
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"elements": [
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],
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