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{
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"results": [
{
"id": "mp-1378442",
"created_at": "2022-09-04T14:44:59.553047Z",
"structure_string": "Zn4 Cr8 O16\n1.0\n5.113989 0.000000 0.000000\n0.000000 5.929206 0.000000\n0.000000 0.000000 10.268017\nZn Cr O\n4 8 16\ndirect\n0.365414 0.000000 0.500000 Zn\n0.634586 0.500000 0.000000 Zn\n0.041857 0.000000 0.000000 Zn\n0.958143 0.500000 0.500000 Zn\n0.009616 0.500000 0.237191 Cr\n0.009616 0.500000 0.762809 Cr\n0.990384 0.000000 0.262809 Cr\n0.990384 0.000000 0.737191 Cr\n0.500000 0.250000 0.250000 Cr\n0.500000 0.750000 0.750000 Cr\n0.500000 0.750000 0.250000 Cr\n0.500000 0.250000 0.750000 Cr\n0.356233 0.500000 0.144329 O\n0.356233 0.500000 0.855671 O\n0.643767 0.000000 0.355671 O\n0.643767 0.000000 0.644329 O\n0.689949 0.500000 0.348026 O\n0.689949 0.500000 0.651974 O\n0.310051 0.000000 0.151974 O\n0.310051 0.000000 0.848026 O\n0.165886 0.251826 0.359144 O\n0.165886 0.748174 0.640856 O\n0.834114 0.751826 0.140856 O\n0.834114 0.248174 0.859144 O\n0.834114 0.248174 0.140856 O\n0.834114 0.751826 0.859144 O\n0.165886 0.748174 0.359144 O\n0.165886 0.251826 0.640856 O\n",
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"elements": [
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"volume": 311.3457257619552,
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"formula_full": "Zn4 Cr8 O16",
"formula_reduced": "ZnCr2O4",
"formula_anonymous": "AB2C4",
"energy": -219.87881585,
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"spacegroup": 59
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{
"id": "mp-1176911",
"created_at": "2022-09-04T14:44:59.559457Z",
"structure_string": "Li14 Mn8 P16 O56\n1.0\n9.911929 0.000000 0.000000\n0.000000 9.948310 0.000000\n0.000000 2.547477 11.090052\nLi Mn P O\n14 8 16 56\ndirect\n0.280096 0.137048 0.948351 Li\n0.578102 0.079702 0.046075 Li\n0.890850 0.162123 0.523371 Li\n0.390850 0.837877 0.476629 Li\n0.078102 0.920298 0.953925 Li\n0.780096 0.862952 0.051649 Li\n0.219362 0.637097 0.949939 Li\n0.920913 0.576527 0.048878 Li\n0.607288 0.663116 0.532259 Li\n0.412823 0.398936 0.457682 Li\n0.912823 0.601064 0.542318 Li\n0.107288 0.336884 0.467741 Li\n0.420913 0.423473 0.951122 Li\n0.719362 0.362903 0.050061 Li\n0.082042 0.043222 0.180322 Mn\n0.787111 0.989680 0.324365 Mn\n0.287111 0.010320 0.675635 Mn\n0.582042 0.956778 0.819678 Mn\n0.421575 0.544898 0.176848 Mn\n0.716049 0.488993 0.327545 Mn\n0.216049 0.511007 0.672455 Mn\n0.921575 0.455102 0.823152 Mn\n0.552381 0.219981 0.259558 P\n0.293256 0.129771 0.392864 P\n0.066962 0.190921 0.741636 P\n0.851041 0.127035 0.927267 P\n0.351041 0.872965 0.072733 P\n0.566962 0.809079 0.258364 P\n0.947587 0.724808 0.261849 P\n0.793256 0.870229 0.607136 P\n0.204963 0.632913 0.390008 P\n0.052381 0.780019 0.740442 P\n0.431909 0.692214 0.746925 P\n0.649521 0.628909 0.928816 P\n0.149521 0.371091 0.071184 P\n0.931909 0.307786 0.253075 P\n0.704963 0.367087 0.609992 P\n0.447587 0.275192 0.738151 P\n0.577551 0.228854 0.125978 O\n0.159675 0.224701 0.052241 O\n0.912740 0.162286 0.228891 O\n0.659164 0.134156 0.342767 O\n0.411298 0.141960 0.289668 O\n0.173630 0.077512 0.334735 O\n0.347726 0.021834 0.504791 O\n0.735938 0.233470 0.577837 O\n0.921666 0.135955 0.796668 O\n0.063770 0.187074 0.609816 O\n0.447659 0.122901 0.718749 O\n0.711070 0.062544 0.920006 O\n0.173369 0.082555 0.808051 O\n0.937005 0.024551 0.017927 O\n0.437005 0.975449 0.982073 O\n0.673369 0.917445 0.191949 O\n0.211070 0.937456 0.079994 O\n0.947659 0.877099 0.281251 O\n0.421666 0.864045 0.203332 O\n0.563770 0.812926 0.390184 O\n0.235938 0.766530 0.422163 O\n0.847726 0.978166 0.495209 O\n0.673630 0.922488 0.665265 O\n0.911298 0.858040 0.710332 O\n0.412740 0.837714 0.771109 O\n0.159164 0.865844 0.657233 O\n0.908787 0.723353 0.132915 O\n0.659675 0.775299 0.947759 O\n0.340877 0.726528 0.053780 O\n0.077551 0.771146 0.874022 O\n0.861376 0.633883 0.360168 O\n0.589637 0.666048 0.231243 O\n0.098671 0.666522 0.275297 O\n0.322506 0.559761 0.341692 O\n0.130477 0.528982 0.493881 O\n0.778350 0.730514 0.576944 O\n0.434664 0.685734 0.615381 O\n0.579295 0.637245 0.798520 O\n0.039434 0.634728 0.711006 O\n0.788763 0.563727 0.920650 O\n0.327741 0.587253 0.816524 O\n0.563119 0.526895 0.020198 O\n0.063119 0.473105 0.979802 O\n0.827741 0.412747 0.183476 O\n0.288763 0.436273 0.079350 O\n0.539434 0.365272 0.288994 O\n0.934664 0.314266 0.384619 O\n0.079295 0.362755 0.201480 O\n0.278350 0.269486 0.423056 O\n0.630477 0.471018 0.506119 O\n0.822506 0.440239 0.658308 O\n0.598671 0.333478 0.724703 O\n0.361376 0.366117 0.639832 O\n0.089637 0.333952 0.768757 O\n0.840877 0.273472 0.946220 O\n0.408787 0.276647 0.867085 O\n",
"nsites": 94,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.9279639218651465,
"density_atomic": 0.08595809432685418,
"volume": 1093.5561186659934,
"volume_molar": 7.005903059112633,
"formula_full": "Li14 Mn8 P16 O56",
"formula_reduced": "Li7Mn4(P2O7)4",
"formula_anonymous": "A4B7C8D28",
"energy": -693.75104033,
"energy_per_atom": -7.380330216276596,
"energy_above_hull": null,
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"energy_uncorrected": -641.93504033,
"band_gap": 0.0126999999999997,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.201000Z",
"spacegroup": 4
},
{
"id": "mp-1211590",
"created_at": "2022-09-04T14:44:59.568213Z",
"structure_string": "La5 Mg41\n1.0\n-7.397314 7.397314 5.236096\n7.397314 -7.397314 5.236096\n7.397314 7.397314 -5.236096\nLa Mg\n5 41\ndirect\n0.000000 0.000000 0.000000 La\n0.570970 0.236878 0.807849 La\n0.429030 0.763122 0.192151 La\n0.236878 0.429030 0.665908 La\n0.763122 0.570970 0.334092 La\n0.778614 0.121895 0.900508 Mg\n0.221386 0.878105 0.099492 Mg\n0.121895 0.221386 0.343281 Mg\n0.878105 0.778614 0.656719 Mg\n0.791855 0.080007 0.165849 Mg\n0.208145 0.919993 0.834151 Mg\n0.914158 0.626006 0.834151 Mg\n0.080007 0.914158 0.288152 Mg\n0.085842 0.373994 0.165849 Mg\n0.919993 0.085842 0.711848 Mg\n0.626006 0.791855 0.711848 Mg\n0.373994 0.208145 0.288152 Mg\n0.989966 0.402439 0.392406 Mg\n0.010034 0.597561 0.607594 Mg\n0.402439 0.010034 0.412473 Mg\n0.597561 0.989966 0.587527 Mg\n0.554310 0.767175 0.940674 Mg\n0.445690 0.232825 0.059326 Mg\n0.826500 0.613636 0.059326 Mg\n0.767175 0.826500 0.212865 Mg\n0.173500 0.386364 0.940674 Mg\n0.232825 0.173500 0.787135 Mg\n0.613636 0.554310 0.787135 Mg\n0.386364 0.445690 0.212865 Mg\n0.783260 0.341012 0.124272 Mg\n0.216740 0.658988 0.875728 Mg\n0.341012 0.216740 0.557752 Mg\n0.658988 0.783260 0.442248 Mg\n0.374055 0.817706 0.709484 Mg\n0.625945 0.182294 0.290516 Mg\n0.108221 0.664570 0.290516 Mg\n0.817706 0.108221 0.443651 Mg\n0.891779 0.335430 0.709484 Mg\n0.182294 0.891779 0.556349 Mg\n0.664570 0.374055 0.556349 Mg\n0.335430 0.625945 0.443651 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n",
"nsites": 46,
"nelements": 2,
"elements": [
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],
"chemical_system": "La-Mg",
"density": 2.450108481344692,
"density_atomic": 0.040136743405483705,
"volume": 1146.0820210369939,
"volume_molar": 15.004059246065346,
"formula_full": "La5 Mg41",
"formula_reduced": "La5Mg41",
"formula_anonymous": "A5B41",
"energy": -93.47094219000002,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:47.838000Z",
"spacegroup": 87
},
{
"id": "mp-1222894",
"created_at": "2022-09-04T14:44:59.570071Z",
"structure_string": "La1 Nd3 Ga4 O12\n1.0\n7.823410 0.000000 0.000000\n0.000000 5.485925 0.000000\n0.000000 0.006495 5.598638\nLa Nd Ga O\n1 3 4 12\ndirect\n0.500000 0.491529 0.539286 La\n0.500000 0.010958 0.047105 Nd\n0.000000 0.511166 0.450172 Nd\n0.000000 0.989853 0.952925 Nd\n0.248498 0.000489 0.500849 Ga\n0.751008 0.499577 0.997797 Ga\n0.751502 0.000489 0.500849 Ga\n0.248992 0.499577 0.997797 Ga\n0.500000 0.583741 0.983549 O\n0.500000 0.924688 0.478285 O\n0.000000 0.416519 0.021486 O\n0.000000 0.084840 0.522893 O\n0.292356 0.204587 0.796071 O\n0.709025 0.289932 0.290904 O\n0.794664 0.790519 0.208706 O\n0.203861 0.708248 0.707823 O\n0.205336 0.790519 0.208706 O\n0.796139 0.708248 0.707823 O\n0.707644 0.204587 0.796071 O\n0.290975 0.289932 0.290904 O\n",
"nsites": 20,
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"elements": [
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"Ga",
"O"
],
"chemical_system": "Ga-La-Nd-O",
"density": 7.204495835934471,
"density_atomic": 0.08323416965727487,
"volume": 240.28593163543323,
"volume_molar": 7.23517851478158,
"formula_full": "La1 Nd3 Ga4 O12",
"formula_reduced": "LaNd3(GaO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -151.99713083,
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"updated_at": "2021-11-28T01:36:51.831000Z",
"spacegroup": 6
},
{
"id": "mp-761324",
"created_at": "2022-09-04T14:44:59.690959Z",
"structure_string": "Li2 Si2 Ni2 O8\n1.0\n-4.186419 3.928438 0.101021\n4.186332 0.100918 3.928440\n4.186328 3.928344 0.100935\nLi Si Ni O\n2 2 2 8\ndirect\n0.998009 0.999999 0.001990 Li\n0.251992 0.500001 0.248009 Li\n0.625000 0.249999 0.125000 Si\n0.625000 0.750000 0.625000 Si\n0.625000 0.250000 0.624999 Ni\n0.124997 0.749999 0.625003 Ni\n0.837041 0.210851 0.373817 O\n0.406943 0.232887 0.360179 O\n0.843067 0.732888 0.424055 O\n0.843057 0.267113 0.889820 O\n0.412960 0.289149 0.876183 O\n0.834661 0.710850 0.876196 O\n0.415340 0.789151 0.373804 O\n0.406933 0.767112 0.825944 O\n",
"nsites": 14,
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"elements": [
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"Ni",
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],
"chemical_system": "Li-Ni-O-Si",
"density": 4.056378072653651,
"density_atomic": 0.10841952108306135,
"volume": 129.1280376462321,
"volume_molar": 5.554480134058491,
"formula_full": "Li2 Si2 Ni2 O8",
"formula_reduced": "LiSiNiO4",
"formula_anonymous": "ABCD4",
"energy": -97.10416069,
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"updated_at": "2021-11-28T01:36:52.196000Z",
"spacegroup": 74
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{
"id": "mp-1234664",
"created_at": "2022-09-04T14:44:59.140759Z",
"structure_string": "Mg1 Ta2 Te4 Br10 O1\n1.0\n7.417577 -0.053316 -0.424968\n2.471329 8.747464 -0.378751\n0.071552 0.945493 9.973179\nMg Ta Te Br O\n1 2 4 10 1\ndirect\n0.119205 0.220136 0.284129 Mg\n0.487478 0.377524 0.361646 Ta\n0.509823 0.636409 0.649148 Ta\n0.903094 0.833528 0.023180 Te\n0.076858 0.205601 0.976589 Te\n0.202928 0.927974 0.138784 Te\n0.783808 0.106034 0.862996 Te\n0.458419 0.183205 0.167404 Br\n0.597573 0.536713 0.194540 Br\n0.136457 0.512177 0.286879 Br\n0.823715 0.196686 0.415271 Br\n0.676300 0.770146 0.493213 Br\n0.346816 0.186726 0.503970 Br\n0.195592 0.798539 0.564363 Br\n0.838760 0.456269 0.727399 Br\n0.373092 0.480991 0.808321 Br\n0.531259 0.821771 0.830257 Br\n0.497158 0.492423 0.505658 O\n",
"nsites": 18,
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"elements": [
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"Ta",
"Te",
"Br",
"O"
],
"chemical_system": "Br-Mg-O-Ta-Te",
"density": 4.370302333315037,
"density_atomic": 0.0276772172039563,
"volume": 650.3544004209716,
"volume_molar": 21.758476351224967,
"formula_full": "Mg1 Ta2 Te4 Br10 O1",
"formula_reduced": "MgTa2Te4Br10O",
"formula_anonymous": "ABC2D4E10",
"energy": -80.78588281,
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"updated_at": "2021-11-28T01:36:46.817000Z",
"spacegroup": 1
},
{
"id": "mp-1185794",
"created_at": "2022-09-04T14:44:59.174231Z",
"structure_string": "Mg6 Re2\n1.0\n2.954831 -5.117917 0.000000\n2.954831 5.117917 0.000000\n0.000000 0.000000 4.814781\nMg Re\n6 2\ndirect\n0.174614 0.349229 0.250000 Mg\n0.174614 0.825386 0.250000 Mg\n0.650771 0.825386 0.250000 Mg\n0.349229 0.174614 0.750000 Mg\n0.825386 0.174614 0.750000 Mg\n0.825386 0.650771 0.750000 Mg\n0.666667 0.333333 0.250000 Re\n0.333333 0.666667 0.750000 Re\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"Re"
],
"chemical_system": "Mg-Re",
"density": 5.909503053191049,
"density_atomic": 0.054936067520727175,
"volume": 145.62381985171453,
"volume_molar": 10.962089264448839,
"formula_full": "Mg6 Re2",
"formula_reduced": "Mg3Re",
"formula_anonymous": "AB3",
"energy": -31.1915459,
"energy_per_atom": -3.8989432375,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:50.278000Z",
"spacegroup": 194
},
{
"id": "mp-1183269",
"created_at": "2022-09-04T14:44:59.187994Z",
"structure_string": "As1 N1 O2 F6\n1.0\n3.679831 3.178671 0.000000\n-3.679831 3.178671 0.000000\n0.000000 0.744925 5.671108\nAs N O F\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.500000 N\n0.670228 0.670228 0.542946 O\n0.329772 0.329772 0.457054 O\n0.280799 0.280799 0.958284 F\n0.169863 0.829909 0.779316 F\n0.829909 0.169863 0.779316 F\n0.170091 0.830137 0.220684 F\n0.830137 0.170091 0.220684 F\n0.719201 0.719201 0.041716 F\n",
"nsites": 10,
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"elements": [
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"O",
"F"
],
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"density_atomic": 0.0753752269647038,
"volume": 132.66958392951483,
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"formula_full": "As1 N1 O2 F6",
"formula_reduced": "AsN(OF3)2",
"formula_anonymous": "ABC2D6",
"energy": -53.17491215,
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"energy_above_hull": null,
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"spacegroup": 12
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{
"id": "mp-1022488",
"created_at": "2022-09-04T14:44:59.198705Z",
"structure_string": "Na1 Mg6 Zr1\n1.0\n6.398884 0.000000 0.000000\n0.000000 6.398884 0.000000\n0.000000 0.000000 4.634880\nNa Mg Zr\n1 6 1\ndirect\n0.000000 0.000000 0.500000 Na\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.257808 0.742192 0.000000 Mg\n0.742192 0.257808 0.000000 Mg\n0.257808 0.257808 0.000000 Mg\n0.742192 0.742192 0.000000 Mg\n0.500000 0.500000 0.500000 Zr\n",
"nsites": 8,
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