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{
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"results": [
{
"id": "mp-758226",
"created_at": "2022-09-04T14:45:29.196350Z",
"structure_string": "Cr1 Fe3 Co2 P6 O24\n1.0\n7.218878 -4.322472 0.000000\n7.218878 4.322472 0.000000\n4.630698 0.000000 7.025141\nCr Fe Co P O\n1 3 2 6 24\ndirect\n0.858397 0.858397 0.858397 Cr\n0.354695 0.354695 0.354695 Fe\n0.144987 0.144987 0.144987 Fe\n0.644658 0.644658 0.644658 Fe\n0.001815 0.001815 0.001815 Co\n0.499784 0.499784 0.499784 Co\n0.749841 0.045450 0.456245 P\n0.045450 0.456245 0.749841 P\n0.456245 0.749841 0.045450 P\n0.546976 0.248743 0.951834 P\n0.951834 0.546976 0.248743 P\n0.248743 0.951834 0.546976 P\n0.891330 0.496621 0.677023 O\n0.496621 0.677023 0.891330 O\n0.677023 0.891330 0.496621 O\n0.905556 0.060420 0.254126 O\n0.820657 0.002883 0.612930 O\n0.594912 0.247797 0.441113 O\n0.060420 0.254126 0.905556 O\n0.247797 0.441113 0.594912 O\n0.391879 0.176135 0.994646 O\n0.441113 0.594912 0.247797 O\n0.748805 0.091660 0.936924 O\n0.994646 0.391879 0.176135 O\n0.002883 0.612930 0.820657 O\n0.254126 0.905556 0.060420 O\n0.562376 0.403995 0.750375 O\n0.612930 0.820657 0.002883 O\n0.750375 0.562376 0.403995 O\n0.936924 0.748805 0.091660 O\n0.403995 0.750375 0.562376 O\n0.176135 0.994646 0.391879 O\n0.091660 0.936924 0.748805 O\n0.318866 0.107927 0.507609 O\n0.507609 0.318866 0.107927 O\n0.107927 0.507609 0.318866 O\n",
"nsites": 36,
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"elements": [
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"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Cr-Fe-O-P",
"density": 3.436192549610822,
"density_atomic": 0.08211369002229002,
"volume": 438.4165416293883,
"volume_molar": 7.333905903346044,
"formula_full": "Cr1 Fe3 Co2 P6 O24",
"formula_reduced": "CrFe3Co2(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -281.24716763,
"energy_per_atom": -7.812421323055555,
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"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:59.939000Z",
"spacegroup": 146
},
{
"id": "mp-1096952",
"created_at": "2022-09-04T14:46:23.509999Z",
"structure_string": "Eu4 Sn2 Se10\n1.0\n4.149029 0.000000 0.000000\n0.000000 8.213927 0.000000\n0.000000 0.000000 12.029848\nEu Sn Se\n4 2 10\ndirect\n0.500000 0.577839 0.172201 Eu\n0.500000 0.422161 0.827799 Eu\n0.500000 0.922161 0.672201 Eu\n0.500000 0.077839 0.327799 Eu\n0.000000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.000000 0.000000 0.500000 Se\n0.000000 0.500000 0.000000 Se\n0.000000 0.857884 0.204498 Se\n0.000000 0.142116 0.795502 Se\n0.000000 0.642116 0.704498 Se\n0.000000 0.357884 0.295502 Se\n0.500000 0.699104 0.428302 Se\n0.500000 0.300896 0.571698 Se\n0.500000 0.800896 0.928302 Se\n0.500000 0.199104 0.071698 Se\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Eu",
"Sn",
"Se"
],
"chemical_system": "Eu-Se-Sn",
"density": 6.621806209344077,
"density_atomic": 0.039026763220592,
"volume": 409.9750704295608,
"volume_molar": 15.430797388860807,
"formula_full": "Eu4 Sn2 Se10",
"formula_reduced": "Eu2SnSe5",
"formula_anonymous": "AB2C5",
"energy": -106.85097811,
"energy_per_atom": -6.678186131875,
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"updated_at": "2021-11-28T01:37:35.078000Z",
"spacegroup": 55
},
{
"id": "mp-697808",
"created_at": "2022-09-04T14:39:26.557514Z",
"structure_string": "Li2 Fe4 P6 O26\n1.0\n6.381909 0.000000 0.000000\n1.357511 7.678339 0.000000\n0.914043 2.755188 10.534169\nLi Fe P O\n2 4 6 26\ndirect\n0.805702 0.420545 0.175090 Li\n0.194298 0.579455 0.824910 Li\n0.784429 0.819079 0.898566 Fe\n0.215571 0.180921 0.101434 Fe\n0.243531 0.265260 0.599447 Fe\n0.756469 0.734740 0.400553 Fe\n0.873851 0.523218 0.697784 P\n0.729857 0.073223 0.114063 P\n0.763429 0.200530 0.662062 P\n0.236571 0.799470 0.337938 P\n0.126149 0.476782 0.302216 P\n0.270143 0.926777 0.885937 P\n0.414431 0.991722 0.530182 O\n0.485588 0.798961 0.874357 O\n0.885963 0.525725 0.340319 O\n0.105590 0.798978 0.889392 O\n0.114037 0.474275 0.659681 O\n0.782430 0.334254 0.751986 O\n0.758044 0.651234 0.054486 O\n0.130121 0.394719 0.190170 O\n0.262907 0.364450 0.411830 O\n0.585569 0.008278 0.469818 O\n0.869879 0.605281 0.809830 O\n0.551280 0.272625 0.598044 O\n0.217570 0.665746 0.248014 O\n0.959025 0.210030 0.569914 O\n0.514412 0.201039 0.125643 O\n0.894410 0.201022 0.110608 O\n0.768811 0.008442 0.741434 O\n0.754313 0.912945 0.231932 O\n0.231189 0.991558 0.258566 O\n0.737093 0.635550 0.588170 O\n0.040975 0.789970 0.430086 O\n0.241956 0.348766 0.945514 O\n0.255838 0.986873 0.008639 O\n0.744162 0.013127 0.991361 O\n0.448720 0.727375 0.401956 O\n0.245687 0.087055 0.768068 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.699224079794614,
"density_atomic": 0.07361484898207411,
"volume": 516.2002031581067,
"volume_molar": 8.180606009891354,
"formula_full": "Li2 Fe4 P6 O26",
"formula_reduced": "LiFe2P3O13",
"formula_anonymous": "AB2C3D13",
"energy": -264.12192551,
"energy_per_atom": -6.950576987105262,
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"updated_at": "2021-11-28T01:34:29.532000Z",
"spacegroup": 2
},
{
"id": "mp-1195255",
"created_at": "2022-09-04T14:44:07.556726Z",
"structure_string": "Ba8 Fe6 Se20\n1.0\n8.805465 0.000000 0.000000\n0.000000 8.868733 0.000000\n0.000000 4.961185 11.901533\nBa Fe Se\n8 6 20\ndirect\n0.122174 0.439599 0.333903 Ba\n0.377826 0.439599 0.833903 Ba\n0.877826 0.560401 0.666097 Ba\n0.622174 0.560401 0.166097 Ba\n0.653402 0.969469 0.346069 Ba\n0.846598 0.969469 0.846069 Ba\n0.346598 0.030531 0.653931 Ba\n0.153402 0.030531 0.153931 Ba\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.710443 0.277469 0.527006 Fe\n0.789557 0.277469 0.027006 Fe\n0.289557 0.722531 0.472994 Fe\n0.210443 0.722531 0.972994 Fe\n0.022339 0.823413 0.412117 Se\n0.477661 0.823413 0.912117 Se\n0.977661 0.176587 0.587883 Se\n0.522339 0.176587 0.087883 Se\n0.222829 0.024396 0.408254 Se\n0.277171 0.024396 0.908254 Se\n0.777171 0.975604 0.591746 Se\n0.722829 0.975604 0.091746 Se\n0.777301 0.562229 0.413020 Se\n0.722699 0.562229 0.913020 Se\n0.222699 0.437771 0.586980 Se\n0.277301 0.437771 0.086980 Se\n0.607144 0.283382 0.697582 Se\n0.892856 0.283382 0.197582 Se\n0.392856 0.716618 0.302418 Se\n0.107144 0.716618 0.802418 Se\n0.490741 0.274501 0.409392 Se\n0.009259 0.274501 0.909392 Se\n0.509259 0.725499 0.590608 Se\n0.990741 0.725499 0.090608 Se\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Ba",
"Fe",
"Se"
],
"chemical_system": "Ba-Fe-Se",
"density": 5.38288394092735,
"density_atomic": 0.03658155280814329,
"volume": 929.4302015640893,
"volume_molar": 16.462233824747404,
"formula_full": "Ba8 Fe6 Se20",
"formula_reduced": "Ba4Fe3Se10",
"formula_anonymous": "A3B4C10",
"energy": -181.40278324,
"energy_per_atom": -5.335375977647058,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:26.617000Z",
"spacegroup": 14
},
{
"id": "mp-1246607",
"created_at": "2022-09-04T14:47:09.201484Z",
"structure_string": "Al16 Fe16 N32\n1.0\n5.111992 0.000000 0.000000\n0.000000 10.598975 0.000000\n0.000000 0.000000 12.805554\nAl Fe N\n16 16 32\ndirect\n0.621719 0.041306 0.184203 Al\n0.121719 0.458694 0.815797 Al\n0.378281 0.541306 0.315797 Al\n0.878281 0.958694 0.684203 Al\n0.378281 0.958694 0.815797 Al\n0.878281 0.541306 0.184203 Al\n0.621719 0.458694 0.684203 Al\n0.121719 0.041306 0.315797 Al\n0.805025 0.293405 0.064052 Al\n0.305025 0.206595 0.935948 Al\n0.194975 0.793405 0.435948 Al\n0.694975 0.706595 0.564052 Al\n0.194975 0.706595 0.935948 Al\n0.694975 0.793405 0.064052 Al\n0.805025 0.206595 0.564052 Al\n0.305025 0.293405 0.435948 Al\n0.654532 0.952525 0.440205 Fe\n0.154532 0.547475 0.559795 Fe\n0.345468 0.452525 0.059795 Fe\n0.845468 0.047475 0.940205 Fe\n0.345468 0.047475 0.559795 Fe\n0.845468 0.452525 0.440205 Fe\n0.654532 0.547475 0.940205 Fe\n0.154532 0.952525 0.059795 Fe\n0.789861 0.294131 0.304584 Fe\n0.289861 0.205869 0.695416 Fe\n0.210139 0.794131 0.195416 Fe\n0.710139 0.705869 0.804584 Fe\n0.210139 0.705869 0.695416 Fe\n0.710139 0.794131 0.304584 Fe\n0.789861 0.205869 0.804584 Fe\n0.289861 0.294131 0.195416 Fe\n0.720162 0.475336 0.305641 N\n0.220162 0.024664 0.694359 N\n0.279838 0.975336 0.194359 N\n0.779838 0.524664 0.805641 N\n0.279838 0.524664 0.694359 N\n0.779838 0.975336 0.305641 N\n0.720162 0.024664 0.805641 N\n0.220162 0.475336 0.194359 N\n0.675435 0.291184 0.445606 N\n0.175435 0.208816 0.554394 N\n0.324565 0.791184 0.054394 N\n0.824565 0.708816 0.945606 N\n0.324565 0.708816 0.554394 N\n0.824565 0.791184 0.445606 N\n0.675435 0.208816 0.945606 N\n0.175435 0.291184 0.054394 N\n0.709714 0.467670 0.067655 N\n0.209714 0.032330 0.932345 N\n0.290286 0.967670 0.432345 N\n0.790286 0.532330 0.567655 N\n0.290286 0.532330 0.932345 N\n0.790286 0.967670 0.067655 N\n0.709714 0.032330 0.567655 N\n0.209714 0.467670 0.432345 N\n0.643149 0.217697 0.181793 N\n0.143149 0.282303 0.818207 N\n0.356851 0.717697 0.318207 N\n0.856851 0.782303 0.681793 N\n0.356851 0.782303 0.818207 N\n0.856851 0.717697 0.181793 N\n0.643149 0.282303 0.681793 N\n0.143149 0.217697 0.318207 N\n",
"nsites": 64,
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"elements": [
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"Fe",
"N"
],
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"density": 4.244367217695921,
"density_atomic": 0.09224175745231765,
"volume": 693.8289313609771,
"volume_molar": 6.528649200025286,
"formula_full": "Al16 Fe16 N32",
"formula_reduced": "AlFeN2",
"formula_anonymous": "ABC2",
"energy": -499.58565486,
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"updated_at": "2021-11-28T01:37:55.846000Z",
"spacegroup": 61
},
{
"id": "mp-1219425",
"created_at": "2022-09-04T14:40:54.694354Z",
"structure_string": "Sm2 Ga3 Fe14 C2\n1.0\n4.334255 4.867013 0.000000\n-4.334255 4.867013 0.000000\n0.000000 0.933820 6.445819\nSm Ga Fe C\n2 3 14 2\ndirect\n0.348189 0.348189 0.336818 Sm\n0.651811 0.651811 0.663182 Sm\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.091805 0.091805 0.094539 Fe\n0.908195 0.908195 0.905461 Fe\n0.655862 0.655862 0.151589 Fe\n0.654420 0.149381 0.656729 Fe\n0.149381 0.654420 0.656729 Fe\n0.344138 0.344138 0.848411 Fe\n0.345580 0.850619 0.343271 Fe\n0.850619 0.345580 0.343271 Fe\n0.712193 0.287807 0.000000 Fe\n0.285944 0.000517 0.713766 Fe\n0.999483 0.714056 0.286234 Fe\n0.714056 0.999483 0.286234 Fe\n0.000517 0.285944 0.713766 Fe\n0.287807 0.712193 0.000000 Fe\n0.500000 0.000000 0.500000 C\n0.000000 0.500000 0.500000 C\n",
"nsites": 21,
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"elements": [
"Sm",
"Ga",
"Fe",
"C"
],
"chemical_system": "C-Fe-Ga-Sm",
"density": 8.03404463788194,
"density_atomic": 0.07722078775277633,
"volume": 271.9474977027152,
"volume_molar": 7.798600526169181,
"formula_full": "Sm2 Ga3 Fe14 C2",
"formula_reduced": "Sm2Ga3(Fe7C)2",
"formula_anonymous": "A2B2C3D14",
"energy": -158.02098927,
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"updated_at": "2021-11-28T01:35:00.528000Z",
"spacegroup": 12
},
{
"id": "mp-1639391",
"created_at": "2022-09-04T14:42:48.845211Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n-4.619297 -6.431296 0.137329\n5.499992 0.203230 5.703616\n-5.729372 6.415339 1.415225\nLi Mn Co O\n14 8 2 24\ndirect\n0.583903 0.833741 0.751027 Li\n0.082763 0.832924 0.248968 Li\n0.210037 0.070100 0.615280 Li\n0.706036 0.073721 0.114410 Li\n0.960625 0.592943 0.885582 Li\n0.456627 0.596563 0.384716 Li\n0.115997 0.252458 0.374014 Li\n0.617653 0.250312 0.875366 Li\n0.292573 0.925743 0.875290 Li\n0.789244 0.925744 0.373923 Li\n0.550664 0.414212 0.625985 Li\n0.049020 0.416355 0.124631 Li\n0.374089 0.740916 0.124709 Li\n0.877414 0.740922 0.626074 Li\n0.000475 0.000386 0.999754 Mn\n0.500477 0.000388 0.500010 Mn\n0.166185 0.666282 0.499984 Mn\n0.666191 0.666278 0.000245 Mn\n0.910860 0.166451 0.749807 Mn\n0.416814 0.161111 0.250412 Mn\n0.249845 0.505577 0.749583 Mn\n0.755788 0.500221 0.250195 Mn\n0.333333 0.333331 0.999999 Co\n0.833336 0.333331 0.500000 Co\n0.385454 0.948303 0.667630 O\n0.885439 0.947725 0.166565 O\n0.781226 0.718943 0.833434 O\n0.281219 0.718362 0.332375 O\n0.137508 0.450240 0.921596 O\n0.657616 0.438942 0.430177 O\n0.009054 0.227723 0.569828 O\n0.529167 0.216423 0.078403 O\n0.053209 0.617173 0.668442 O\n0.552394 0.612255 0.169226 O\n0.717061 0.281213 0.668438 O\n0.223484 0.283060 0.168109 O\n0.443189 0.383605 0.831898 O\n0.949609 0.385455 0.331565 O\n0.114283 0.054408 0.830781 O\n0.613456 0.049495 0.331559 O\n0.333927 0.115608 0.434749 O\n0.836290 0.116600 0.936727 O\n0.486243 0.766491 0.936615 O\n0.985529 0.766923 0.434718 O\n0.332744 0.551060 0.565248 O\n0.830378 0.550065 0.063279 O\n0.180429 0.900181 0.063391 O\n0.681140 0.899739 0.565281 O\n",
"nsites": 48,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.983442418098765,
"density_atomic": 0.1108744531204993,
"volume": 432.9220902477254,
"volume_molar": 5.43149534496922,
"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -332.39046859,
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"updated_at": "2021-11-28T01:35:48.702000Z",
"spacegroup": 12
},
{
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