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{
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"results": [
{
"id": "mp-26511",
"created_at": "2022-09-04T14:46:10.620609Z",
"structure_string": "Li2 Ni8 P6 O24\n1.0\n-3.302135 3.302135 9.211105\n3.302135 -3.302135 9.211105\n3.302135 3.302135 -9.211105\nLi Ni P O\n2 8 6 24\ndirect\n0.750000 0.250000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.727766 0.727766 0.000000 Ni\n0.129828 0.625000 0.004828 Ni\n0.022234 0.522234 0.500000 Ni\n0.272234 0.272234 0.000000 Ni\n0.375000 0.379828 0.504828 Ni\n0.620172 0.125000 0.995172 Ni\n0.477766 0.977766 0.500000 Ni\n0.875000 0.870172 0.495172 Ni\n0.375000 0.977489 0.102489 P\n0.875000 0.272511 0.897511 P\n0.022511 0.125000 0.397511 P\n0.500000 0.500000 0.000000 P\n0.727489 0.625000 0.602489 P\n0.250000 0.750000 0.500000 P\n0.010680 0.757470 0.355046 O\n0.162214 0.836755 0.790391 O\n0.587786 0.878178 0.174541 O\n0.628178 0.837786 0.674541 O\n0.975972 0.190019 0.782961 O\n0.774028 0.056989 0.714047 O\n0.407058 0.193011 0.217039 O\n0.342942 0.059981 0.285953 O\n0.242530 0.597577 0.253210 O\n0.809981 0.592942 0.785953 O\n0.943011 0.657058 0.717039 O\n0.405633 0.652423 0.144954 O\n0.586755 0.412214 0.290391 O\n0.739320 0.594367 0.246790 O\n0.347577 0.492530 0.753210 O\n0.402423 0.655633 0.644954 O\n0.121822 0.296363 0.709609 O\n0.507470 0.260680 0.855046 O\n0.940019 0.225972 0.282961 O\n0.703637 0.413245 0.825459 O\n0.046363 0.371822 0.209609 O\n0.806989 0.024028 0.214047 O\n0.344367 0.989320 0.746790 O\n0.163245 0.953637 0.325459 O\n",
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"volume": 401.7550764673763,
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"formula_full": "Li2 Ni8 P6 O24",
"formula_reduced": "LiNi4(PO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -288.21719713000005,
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"updated_at": "2021-11-28T01:37:22.586000Z",
"spacegroup": 122
},
{
"id": "mp-866804",
"created_at": "2022-09-04T14:46:11.027752Z",
"structure_string": "Ti1 Mn1 H12 O6 F6\n1.0\n-4.965979 2.867125 3.271177\n-0.000038 -5.733463 3.270418\n4.966008 2.867166 3.271219\nTi Mn H O F\n1 1 12 6 6\ndirect\n0.500036 0.499968 0.499963 Ti\n0.000041 0.999864 0.999499 Mn\n0.690154 0.662376 0.976990 H\n0.309996 0.337836 0.022992 H\n0.785641 0.236402 0.262884 H\n0.763583 0.737071 0.214291 H\n0.262960 0.785686 0.236469 H\n0.022888 0.309948 0.337763 H\n0.337777 0.022939 0.310041 H\n0.662225 0.976986 0.690283 H\n0.976969 0.690227 0.662379 H\n0.737080 0.214343 0.763754 H\n0.236364 0.262928 0.785723 H\n0.214318 0.763728 0.737057 H\n0.746362 0.785661 0.079360 O\n0.920661 0.253570 0.214441 O\n0.214490 0.920593 0.253655 O\n0.785572 0.079351 0.746581 O\n0.079349 0.746464 0.785634 O\n0.253608 0.214477 0.920666 O\n0.374006 0.548220 0.239106 F\n0.548174 0.238818 0.373613 F\n0.760904 0.625998 0.451839 F\n0.239024 0.373873 0.548157 F\n0.451799 0.760888 0.625935 F\n0.626016 0.451786 0.760924 F\n",
"nsites": 26,
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"elements": [
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"Mn",
"H",
"O",
"F"
],
"chemical_system": "F-H-Mn-O-Ti",
"density": 1.9308298032936875,
"density_atomic": 0.09305414382704769,
"volume": 279.4072239095996,
"volume_molar": 6.4716524297863325,
"formula_full": "Ti1 Mn1 H12 O6 F6",
"formula_reduced": "TiMnH12(OF)6",
"formula_anonymous": "ABC6D6E12",
"energy": -149.5780781,
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"updated_at": "2021-11-28T01:37:21.643000Z",
"spacegroup": 148
},
{
"id": "mp-1096318",
"created_at": "2022-09-04T14:46:11.939259Z",
"structure_string": "Li1 Sc1 Zn2\n1.0\n-5.468998 5.654104 8.137668\n5.468998 -5.654104 8.137668\n5.468998 5.654104 -8.137668\nLi Sc Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Sc\n0.000000 0.242259 0.242259 Zn\n0.000000 0.757741 0.757741 Zn\n",
"nsites": 4,
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"elements": [
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],
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"volume": 1006.54110665112,
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"formula_full": "Li1 Sc1 Zn2",
"formula_reduced": "LiScZn2",
"formula_anonymous": "ABC2",
"energy": -4.79371333,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.815000Z",
"spacegroup": 71
},
{
"id": "mp-1032679",
"created_at": "2022-09-04T14:46:11.034302Z",
"structure_string": "Ba1 Mg6 Mn1 O8\n1.0\n8.891513 0.000000 0.000000\n0.000000 4.672865 0.000000\n0.000000 0.000000 4.672865\nBa Mg Mn O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.268580 0.000000 0.500000 Mg\n0.731420 0.000000 0.500000 Mg\n0.268580 0.500000 0.000000 Mg\n0.731420 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.260116 0.000000 0.000000 O\n0.739884 0.000000 0.000000 O\n0.283038 0.500000 0.500000 O\n0.716962 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Ba-Mg-Mn-O",
"density": 3.9863642047329586,
"density_atomic": 0.08240960758944338,
"volume": 194.1521197347576,
"volume_molar": 7.307571211844277,
"formula_full": "Ba1 Mg6 Mn1 O8",
"formula_reduced": "BaMg6MnO8",
"formula_anonymous": "ABC6D8",
"energy": -100.94290609,
"energy_per_atom": -6.308931630625,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:21.427000Z",
"spacegroup": 123
},
{
"id": "mp-1210889",
"created_at": "2022-09-04T14:46:10.698913Z",
"structure_string": "Mn3 Co4 P6 H4 O24\n1.0\n6.239897 0.004202 -2.154266\n-2.391007 7.411853 -2.017706\n0.013336 -0.011294 9.684942\nMn Co P H O\n3 4 6 4 24\ndirect\n0.000000 0.500000 0.500000 Mn\n0.279615 0.310746 0.784656 Mn\n0.720385 0.689254 0.215344 Mn\n0.613459 0.043315 0.392661 Co\n0.386541 0.956685 0.607339 Co\n0.054005 0.209876 0.016152 Co\n0.945995 0.790124 0.983848 Co\n0.226238 0.649414 0.275627 P\n0.773762 0.350586 0.724373 P\n0.090920 0.083120 0.326764 P\n0.909080 0.916880 0.673236 P\n0.586417 0.261328 0.129338 P\n0.413583 0.738672 0.870662 P\n0.182030 0.378517 0.306171 H\n0.817970 0.621483 0.693829 H\n0.369129 0.918506 0.060725 H\n0.630871 0.081494 0.939275 H\n0.119394 0.030511 0.662672 O\n0.880606 0.969489 0.337328 O\n0.447857 0.748894 0.271522 O\n0.552143 0.251106 0.728478 O\n0.121110 0.287357 0.398948 O\n0.878890 0.712643 0.601052 O\n0.019296 0.674161 0.160153 O\n0.980704 0.325839 0.839847 O\n0.203671 0.439042 0.223048 O\n0.796329 0.560958 0.776952 O\n0.058056 0.043032 0.152908 O\n0.941944 0.956968 0.847092 O\n0.378005 0.285405 0.013180 O\n0.621995 0.714595 0.986820 O\n0.221233 0.692662 0.440604 O\n0.778767 0.307338 0.559396 O\n0.520811 0.109144 0.189409 O\n0.479189 0.890856 0.810591 O\n0.734564 0.441219 0.259845 O\n0.265436 0.558781 0.740155 O\n0.304232 0.038033 0.413022 O\n0.695768 0.961967 0.586978 O\n0.726895 0.202187 0.026827 O\n0.273105 0.797813 0.973173 O\n",
"nsites": 41,
"nelements": 5,
"elements": [
"Mn",
"Co",
"P",
"H",
"O"
],
"chemical_system": "Co-H-Mn-O-P",
"density": 3.611451389428167,
"density_atomic": 0.09151161204068846,
"volume": 448.03057323228364,
"volume_molar": 6.580739455581221,
"formula_full": "Mn3 Co4 P6 H4 O24",
"formula_reduced": "Mn3Co4P6(HO6)4",
"formula_anonymous": "A3B4C4D6E24",
"energy": -311.53392398,
"energy_per_atom": -7.5983883897560975,
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"updated_at": "2021-11-28T01:37:24.978000Z",
"spacegroup": 2
},
{
"id": "mp-761656",
"created_at": "2022-09-04T14:46:11.922972Z",
"structure_string": "Li8 Co2 P4 O16\n1.0\n-1.219813 5.183655 0.129630\n-5.110647 -1.241759 6.235494\n4.535318 -0.585138 6.054959\nLi Co P O\n8 2 4 16\ndirect\n0.290319 0.176010 0.349384 Li\n0.290325 0.676003 0.849392 Li\n0.709682 0.823990 0.650617 Li\n0.709674 0.323998 0.150608 Li\n0.562255 0.962171 0.223635 Li\n0.562145 0.462221 0.723571 Li\n0.437742 0.037832 0.776361 Li\n0.437856 0.537780 0.276429 Li\n0.999999 0.499999 0.500000 Co\n0.999998 0.999999 0.999999 Co\n0.817568 0.186319 0.541323 P\n0.817514 0.686287 0.041317 P\n0.182433 0.813681 0.458675 P\n0.182484 0.313712 0.958681 P\n0.678240 0.354411 0.549897 O\n0.678201 0.854425 0.049908 O\n0.321755 0.645594 0.450104 O\n0.321797 0.145578 0.950095 O\n0.675281 0.128748 0.371487 O\n0.675228 0.628735 0.871456 O\n0.324717 0.871249 0.628508 O\n0.324769 0.371264 0.128543 O\n0.190110 0.957517 0.280912 O\n0.190070 0.457544 0.780913 O\n0.809891 0.042478 0.719094 O\n0.809930 0.542453 0.219092 O\n0.093639 0.235430 0.518875 O\n0.093635 0.735489 0.018842 O\n0.906370 0.764570 0.481125 O\n0.906370 0.264510 0.981159 O\n",
"nsites": 30,
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"elements": [
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"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 2.936790789887268,
"density_atomic": 0.09589596246312809,
"volume": 312.83903127344877,
"volume_molar": 6.279868938502502,
"formula_full": "Li8 Co2 P4 O16",
"formula_reduced": "Li4Co(PO4)2",
"formula_anonymous": "AB2C4D8",
"energy": -206.23897271,
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"updated_at": "2021-11-28T01:37:26.032000Z",
"spacegroup": 2
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{
"id": "mp-973554",
"created_at": "2022-09-04T14:46:11.047649Z",
"structure_string": "K3 Sm1\n1.0\n-2.953159 2.953159 6.593057\n2.953159 -2.953159 6.593057\n2.953159 2.953159 -6.593057\nK Sm\n3 1\ndirect\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Sm\n",
"nsites": 4,
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"elements": [
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],
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"volume": 229.9961055685606,
"volume_molar": 34.626723049642294,
"formula_full": "K3 Sm1",
"formula_reduced": "K3Sm",
"formula_anonymous": "AB3",
"energy": -5.78912845,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:14.483000Z",
"spacegroup": 139
},
{
"id": "mp-1047626",
"created_at": "2022-09-04T14:46:11.060426Z",
"structure_string": "Mg2 Mo4 O8\n1.0\n1.559076 -5.176086 0.000000\n1.559076 5.176086 0.000000\n0.000000 0.000000 10.336547\nMg Mo O\n2 4 8\ndirect\n0.607957 0.392043 0.750000 Mg\n0.392043 0.607957 0.250000 Mg\n0.132356 0.867644 0.073774 Mo\n0.867644 0.132356 0.926226 Mo\n0.132356 0.867644 0.426226 Mo\n0.867644 0.132356 0.573774 Mo\n0.771607 0.228393 0.383643 O\n0.228393 0.771607 0.616357 O\n0.228393 0.771607 0.883643 O\n0.771607 0.228393 0.116357 O\n0.022802 0.977198 0.250000 O\n0.977198 0.022802 0.750000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 14,
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"elements": [
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"Mo",
"O"
],
"chemical_system": "Mg-Mo-O",
"density": 5.577582530640148,
"density_atomic": 0.08391774142344219,
"volume": 166.8300381126456,
"volume_molar": 7.176242660789404,
"formula_full": "Mg2 Mo4 O8",
"formula_reduced": "Mg(MoO2)2",
"formula_anonymous": "AB2C4",
"energy": -114.66620907,
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"spacegroup": 63
},
{
"id": "mp-686026",
"created_at": "2022-09-04T14:46:10.451301Z",
"structure_string": "Nb24 I35 Br9\n1.0\n11.514184 0.000000 0.000000\n-0.106426 13.638575 0.000000\n-0.023148 -0.142305 15.376369\nNb I Br\n24 35 9\ndirect\n0.923276 0.620687 0.551429 Nb\n0.921763 0.118749 0.947123 Nb\n0.892467 0.525006 0.396339 Nb\n0.897912 0.019108 0.105836 Nb\n0.869291 0.914221 0.946748 Nb\n0.872425 0.415177 0.550571 Nb\n0.630087 0.415271 0.947606 Nb\n0.632441 0.907254 0.548721 Nb\n0.600495 0.521920 0.105957 Nb\n0.603771 0.017256 0.397829 Nb\n0.578670 0.123116 0.549201 Nb\n0.578078 0.619303 0.946495 Nb\n0.430355 0.380104 0.051306 Nb\n0.424671 0.872834 0.452992 Nb\n0.395776 0.975906 0.604761 Nb\n0.405279 0.479079 0.891270 Nb\n0.373490 0.082381 0.453031 Nb\n0.375895 0.583117 0.049456 Nb\n0.126809 0.584869 0.450754 Nb\n0.123083 0.083161 0.049442 Nb\n0.094145 0.979864 0.890550 Nb\n0.098052 0.482696 0.608269 Nb\n0.068375 0.879512 0.049802 Nb\n0.073729 0.381155 0.450927 Nb\n0.965661 0.727133 0.390020 I\n0.959973 0.225746 0.110020 I\n0.903232 0.518598 0.718110 I\n0.899399 0.016381 0.780992 I\n0.852221 0.316518 0.383064 I\n0.846611 0.812842 0.112784 I\n0.806505 0.051113 0.503616 I\n0.806396 0.554530 0.999076 I\n0.693167 0.051666 0.999976 I\n0.692726 0.550339 0.506094 I\n0.652049 0.316118 0.114455 I\n0.645467 0.809771 0.384204 I\n0.600067 0.515823 0.781241 I\n0.595063 0.014828 0.710758 I\n0.538640 0.222480 0.388772 I\n0.538567 0.728010 0.108256 I\n0.464557 0.272163 0.888414 I\n0.463913 0.770229 0.612766 I\n0.403912 0.484013 0.216257 I\n0.405751 0.976156 0.288485 I\n0.355172 0.685178 0.884507 I\n0.356419 0.184728 0.616381 I\n0.321042 0.200261 0.123729 I\n0.302441 0.447849 0.501226 I\n0.297655 0.943784 0.996710 I\n0.195791 0.942537 0.498200 I\n0.201289 0.441649 0.998300 I\n0.177940 0.700765 0.122733 I\n0.179891 0.202786 0.377187 I\n0.145483 0.186536 0.884669 I\n0.146216 0.689243 0.615992 I\n0.093583 0.981350 0.215103 I\n0.088099 0.481357 0.285116 I\n0.034948 0.772694 0.886515 I\n0.037847 0.275520 0.612572 I\n0.811313 0.290002 0.884298 Br\n0.812293 0.790499 0.614027 Br\n0.747424 0.054172 0.250815 Br\n0.747747 0.562846 0.250758 Br\n0.689144 0.790815 0.881356 Br\n0.689062 0.292111 0.613817 Br\n0.310590 0.703731 0.385086 Br\n0.249225 0.945117 0.748303 Br\n0.253776 0.445965 0.749026 Br\n",
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{
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{
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{
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}