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{
"id": "mp-760304",
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"structure_string": "Li8 Cu8 F28\n1.0\n5.900062 0.000000 0.000000\n0.000000 7.028663 0.000000\n0.000000 0.000000 13.035952\nLi Cu F\n8 8 28\ndirect\n0.408270 0.256846 0.048296 Li\n0.336295 0.753952 0.188131 Li\n0.836295 0.253952 0.311869 Li\n0.908270 0.756846 0.451704 Li\n0.091730 0.256846 0.548296 Li\n0.163705 0.753952 0.688131 Li\n0.663705 0.253952 0.811869 Li\n0.591730 0.756846 0.951704 Li\n0.851671 0.522636 0.103252 Cu\n0.869800 0.995845 0.104558 Cu\n0.369800 0.495845 0.395442 Cu\n0.351671 0.022636 0.396748 Cu\n0.648329 0.522636 0.603252 Cu\n0.630200 0.995845 0.604558 Cu\n0.130200 0.495845 0.895442 Cu\n0.148329 0.022636 0.896748 Cu\n0.183004 0.449545 0.036153 F\n0.204131 0.053494 0.040581 F\n0.595146 0.723515 0.101866 F\n0.720015 0.249590 0.093825 F\n0.031938 0.758225 0.120185 F\n0.914197 0.474572 0.238355 F\n0.906222 0.029873 0.240563 F\n0.406222 0.529873 0.259437 F\n0.414197 0.974572 0.261645 F\n0.531938 0.258225 0.379815 F\n0.220015 0.749590 0.406175 F\n0.095146 0.223515 0.398134 F\n0.704131 0.553494 0.459419 F\n0.683004 0.949545 0.463847 F\n0.316996 0.449545 0.536153 F\n0.295869 0.053494 0.540581 F\n0.904854 0.723515 0.601866 F\n0.779985 0.249590 0.593825 F\n0.468062 0.758225 0.620185 F\n0.585803 0.474572 0.738355 F\n0.593778 0.029873 0.740563 F\n0.093778 0.529873 0.759437 F\n0.085803 0.974572 0.761645 F\n0.968062 0.258225 0.879815 F\n0.279985 0.749590 0.906175 F\n0.404854 0.223515 0.898134 F\n0.795869 0.553494 0.959419 F\n0.816996 0.949545 0.963847 F\n",
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"formula_full": "Li8 Cu8 F28",
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"energy": -199.05925477,
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"updated_at": "2021-11-28T01:38:01.185000Z",
"spacegroup": 33
},
{
"id": "mp-1100717",
"created_at": "2022-09-04T14:47:16.722315Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.872718 0.000000 0.000000\n0.000000 10.388455 0.000000\n0.000000 3.759611 9.699685\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.740068 0.752696 Li\n0.500000 0.257603 0.750527 Li\n0.000000 0.749905 0.501549 Li\n0.000000 0.250095 0.498451 Li\n0.500000 0.742397 0.249473 Li\n0.500000 0.259932 0.247304 Li\n0.000000 0.742538 0.000187 Li\n0.000000 0.257462 0.999813 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.999523 0.750706 Mn\n0.000000 0.000477 0.249294 Mn\n0.000000 0.504551 0.760456 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.495449 0.239544 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.883385 0.860072 O\n0.500000 0.381069 0.863950 O\n0.000000 0.889401 0.608750 O\n0.000000 0.386809 0.625624 O\n0.500000 0.883967 0.358332 O\n0.500000 0.387036 0.375523 O\n0.000000 0.890033 0.108282 O\n0.000000 0.384866 0.139638 O\n0.500000 0.612964 0.624477 O\n0.500000 0.116033 0.641668 O\n0.000000 0.613191 0.374376 O\n0.000000 0.110599 0.391250 O\n0.500000 0.618931 0.136050 O\n0.500000 0.116615 0.139928 O\n0.000000 0.615134 0.860362 O\n0.000000 0.109967 0.891718 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.14750277818181,
"density_atomic": 0.11054736345833935,
"volume": 289.4686856286668,
"volume_molar": 5.447566157712564,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.17840267,
"energy_per_atom": -6.4743250834375,
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"updated_at": "2021-11-28T01:38:03.754000Z",
"spacegroup": 10
},
{
"id": "mp-1018802",
"created_at": "2022-09-04T14:47:09.398535Z",
"structure_string": "Mn2 Ga2 Ge2\n1.0\n3.945957 0.000000 0.000000\n0.000000 3.945957 0.000000\n0.000000 0.000000 5.910882\nMn Ga Ge\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.703773 Ga\n0.500000 0.000000 0.296227 Ga\n0.000000 0.500000 0.280947 Ge\n0.500000 0.000000 0.719053 Ge\n",
"nsites": 6,
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"elements": [
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],
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"density": 7.1195327546478495,
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"volume": 92.03584122556923,
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"formula_full": "Mn2 Ga2 Ge2",
"formula_reduced": "MnGaGe",
"formula_anonymous": "ABC",
"energy": -34.32148877,
"energy_per_atom": -5.720248128333334,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:57.775000Z",
"spacegroup": 129
},
{
"id": "mp-1212465",
"created_at": "2022-09-04T14:47:09.407682Z",
"structure_string": "K2 Ce2 Ag2 Te8\n1.0\n4.468011 0.000000 0.000000\n0.000000 4.472137 0.000000\n0.000000 0.000000 21.376489\nK Ce Ag Te\n2 2 2 8\ndirect\n0.523188 0.500000 0.649115 K\n0.023188 0.000000 0.350885 K\n0.505991 0.500000 0.097565 Ce\n0.005991 0.000000 0.902435 Ce\n0.525485 0.000000 0.499755 Ag\n0.025485 0.500000 0.500245 Ag\n0.505194 0.500000 0.945147 Te\n0.524797 0.500000 0.416286 Te\n0.507602 0.000000 0.791992 Te\n0.005194 0.000000 0.054853 Te\n0.508387 0.000000 0.208463 Te\n0.024797 0.000000 0.583714 Te\n0.007602 0.500000 0.208008 Te\n0.008387 0.500000 0.791537 Te\n",
"nsites": 14,
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"elements": [
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"Ce",
"Ag",
"Te"
],
"chemical_system": "Ag-Ce-K-Te",
"density": 6.200611853034907,
"density_atomic": 0.03277648120554798,
"volume": 427.13554002954595,
"volume_molar": 18.37335961183243,
"formula_full": "K2 Ce2 Ag2 Te8",
"formula_reduced": "KCeAgTe4",
"formula_anonymous": "ABCD4",
"energy": -60.07821669,
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"updated_at": "2021-11-28T01:37:58.048000Z",
"spacegroup": 31
},
{
"id": "mp-1175272",
"created_at": "2022-09-04T14:47:16.547949Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n8.593636 0.000000 0.000000\n0.000000 5.219627 0.000000\n0.000000 2.016497 4.859364\nLi Mn Co O\n7 4 1 12\ndirect\n0.164613 0.500000 0.000000 Li\n0.331218 0.500000 0.500000 Li\n0.499023 0.500000 0.000000 Li\n0.663640 0.500000 0.500000 Li\n0.836011 0.500000 0.000000 Li\n0.005255 0.500000 0.500000 Li\n0.168448 0.000000 0.500000 Li\n0.001609 0.000000 0.000000 Mn\n0.333242 0.000000 0.000000 Mn\n0.665537 0.000000 0.000000 Mn\n0.835238 0.000000 0.500000 Mn\n0.497605 0.000000 0.500000 Co\n0.167198 0.235568 0.780284 O\n0.342372 0.208624 0.243808 O\n0.497330 0.235608 0.774797 O\n0.663819 0.228878 0.277250 O\n0.835608 0.236589 0.775888 O\n0.992954 0.212395 0.238678 O\n0.167198 0.764432 0.219716 O\n0.342372 0.791376 0.756192 O\n0.497330 0.764392 0.225203 O\n0.663819 0.771122 0.722750 O\n0.835608 0.763411 0.224112 O\n0.992954 0.787605 0.761322 O\n",
"nsites": 24,
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"elements": [
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"chemical_system": "Co-Li-Mn-O",
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"formula_full": "Li7 Mn4 Co1 O12",
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},
{
"id": "mp-1272324",
"created_at": "2022-09-04T14:47:09.416663Z",
"structure_string": "Ta8 Cr4 O24\n1.0\n4.826353 -0.021960 0.042715\n0.102262 -4.872604 9.378965\n0.043914 -9.656656 0.047263\nTa Cr O\n8 4 24\ndirect\n0.505862 0.166165 0.170482 Ta\n0.499501 0.170982 0.667065 Ta\n0.997692 0.668100 0.161943 Ta\n0.003367 0.667411 0.666043 Ta\n0.494147 0.833813 0.829572 Ta\n0.500532 0.828975 0.332868 Ta\n0.996523 0.332661 0.333894 Ta\n0.002470 0.331973 0.838095 Ta\n0.499906 0.499937 0.000107 Cr\n0.000157 0.000020 0.500054 Cr\n0.499822 0.499807 0.500183 Cr\n0.999388 0.000192 0.999793 Cr\n0.311969 0.997860 0.342898 O\n0.313747 0.001766 0.844282 O\n0.194565 0.502250 0.846160 O\n0.174640 0.499050 0.337350 O\n0.805547 0.497729 0.153810 O\n0.825508 0.500939 0.662648 O\n0.686025 0.998228 0.155640 O\n0.688288 0.002114 0.657197 O\n0.290829 0.309236 0.205244 O\n0.306833 0.327582 0.692443 O\n0.203637 0.825808 0.684488 O\n0.192981 0.820411 0.186856 O\n0.776387 0.810495 0.987120 O\n0.789683 0.811489 0.481002 O\n0.796585 0.174145 0.315513 O\n0.806810 0.179754 0.812992 O\n0.223655 0.189472 0.012933 O\n0.210447 0.188553 0.518894 O\n0.713388 0.321861 0.992610 O\n0.705162 0.322123 0.490720 O\n0.286728 0.678068 0.007472 O\n0.294811 0.677936 0.509220 O\n0.709280 0.690764 0.794780 O\n0.693129 0.672329 0.307628 O\n",
"nsites": 36,
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"formula_full": "Ta8 Cr4 O24",
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"spacegroup": 2
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{
"id": "mp-1214325",
"created_at": "2022-09-04T14:47:13.490258Z",
"structure_string": "C8 N16 O16\n1.0\n6.920737 0.000000 0.000000\n0.000000 7.255788 0.000000\n0.000000 0.000000 16.301095\nC N O\n8 16 16\ndirect\n0.055088 0.125285 0.099202 C\n0.944912 0.874715 0.900798 C\n0.444912 0.874715 0.599202 C\n0.944912 0.625285 0.400798 C\n0.555088 0.125285 0.400798 C\n0.055088 0.374715 0.599202 C\n0.555088 0.374715 0.900798 C\n0.444912 0.625285 0.099202 C\n0.189247 0.223551 0.056658 N\n0.810753 0.776449 0.943342 N\n0.310753 0.776449 0.556658 N\n0.810753 0.723551 0.443342 N\n0.689247 0.223551 0.443342 N\n0.189247 0.276449 0.556658 N\n0.689247 0.276449 0.943342 N\n0.310753 0.723551 0.056658 N\n0.075671 0.133724 0.318134 N\n0.924329 0.866276 0.681866 N\n0.424329 0.866276 0.818134 N\n0.924329 0.633724 0.181866 N\n0.575671 0.133724 0.181866 N\n0.075671 0.366276 0.818134 N\n0.575671 0.366276 0.681866 N\n0.424329 0.633724 0.318134 N\n0.151315 0.260142 0.145689 O\n0.848685 0.739858 0.854311 O\n0.348685 0.739858 0.645689 O\n0.848685 0.760142 0.354311 O\n0.651315 0.260142 0.354311 O\n0.151315 0.239858 0.645689 O\n0.651315 0.239858 0.854311 O\n0.348685 0.760142 0.145689 O\n0.434081 0.009637 0.393143 O\n0.565919 0.990363 0.606857 O\n0.065919 0.990363 0.893143 O\n0.565919 0.509637 0.106857 O\n0.934081 0.009637 0.106857 O\n0.434081 0.490363 0.893143 O\n0.934081 0.490363 0.606857 O\n0.065919 0.509637 0.393143 O\n",
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{
"id": "mp-1219390",
"created_at": "2022-09-04T14:47:09.434866Z",
"structure_string": "Sm2 Ga2 Fe15\n1.0\n4.258282 4.851166 0.000000\n-4.258282 4.851166 0.000000\n0.000000 1.038927 6.425033\nSm Ga Fe\n2 2 15\ndirect\n0.337914 0.337914 0.333637 Sm\n0.656731 0.656731 0.657769 Sm\n0.655888 0.152796 0.655825 Ga\n0.152796 0.655888 0.655825 Ga\n0.095847 0.095847 0.097282 Fe\n0.904402 0.904402 0.908413 Fe\n0.998943 0.711530 0.288574 Fe\n0.710150 0.290975 0.001251 Fe\n0.288626 0.003331 0.712036 Fe\n0.290975 0.710150 0.001251 Fe\n0.711530 0.998943 0.288574 Fe\n0.003331 0.288626 0.712036 Fe\n0.500734 0.000474 0.002306 Fe\n0.003938 0.003938 0.496655 Fe\n0.000474 0.500734 0.002306 Fe\n0.657654 0.657654 0.154454 Fe\n0.343652 0.846459 0.337468 Fe\n0.846459 0.343652 0.337468 Fe\n0.339954 0.339954 0.856867 Fe\n",
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{
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}