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{
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"results": [
{
"id": "mp-1246382",
"created_at": "2022-09-04T14:44:28.373662Z",
"structure_string": "Y1 Mg2 Mn3 S8\n1.0\n6.463425 0.035572 3.789100\n2.187879 6.083056 3.789285\n0.048644 0.034651 7.493850\nY Mg Mn S\n1 2 3 8\ndirect\n0.500010 0.500002 0.499983 Y\n0.874138 0.874064 0.873935 Mg\n0.125870 0.125926 0.126078 Mg\n0.500000 0.500002 0.000002 Mn\n0.999996 0.500068 0.499967 Mn\n0.499961 0.999977 0.499994 Mn\n0.739600 0.739522 0.739608 S\n0.244841 0.244903 0.720607 S\n0.244761 0.720724 0.244857 S\n0.720670 0.244795 0.244802 S\n0.755235 0.279276 0.755136 S\n0.279340 0.755179 0.755209 S\n0.260406 0.260464 0.260417 S\n0.755176 0.755095 0.279407 S\n",
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],
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"density": 3.1739334271863826,
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"formula_full": "Y1 Mg2 Mn3 S8",
"formula_reduced": "YMg2Mn3S8",
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"updated_at": "2021-11-28T01:36:37.840000Z",
"spacegroup": 166
},
{
"id": "mp-1100569",
"created_at": "2022-09-04T14:39:13.329332Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.871020 0.000000 0.000000\n0.000000 5.921231 0.000000\n0.000000 0.081527 17.072107\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.746932 0.866199 Li\n0.500000 0.250267 0.620228 Li\n0.500000 0.755110 0.378974 Li\n0.000000 0.994650 0.741248 Li\n0.000000 0.503898 0.505289 Li\n0.000000 0.999900 0.252648 Li\n0.500000 0.249237 0.133301 Li\n0.000000 0.502861 0.002115 Li\n0.500000 0.751538 0.624179 Li\n0.000000 0.995035 0.001172 Mn\n0.500000 0.255043 0.871107 Mn\n0.000000 0.513048 0.733199 Co\n0.000000 0.993355 0.512279 Co\n0.000000 0.498524 0.254533 Co\n0.500000 0.241342 0.376624 Co\n0.500000 0.748379 0.130273 Co\n0.500000 0.769845 0.000604 O\n0.500000 0.275129 0.760171 O\n0.500000 0.778144 0.499696 O\n0.000000 0.032279 0.869964 O\n0.000000 0.494481 0.629661 O\n0.000000 0.012226 0.374568 O\n0.500000 0.265495 0.253543 O\n0.000000 0.510963 0.126558 O\n0.500000 0.731364 0.750561 O\n0.500000 0.220936 0.496430 O\n0.500000 0.734537 0.247848 O\n0.000000 0.003269 0.617967 O\n0.000000 0.486061 0.373643 O\n0.000000 0.987929 0.126541 O\n0.500000 0.224710 0.990078 O\n0.000000 0.473515 0.878798 O\n",
"nsites": 32,
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"elements": [
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"O"
],
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"density": 4.13668954475472,
"density_atomic": 0.11025914799236963,
"volume": 290.22535166165557,
"volume_molar": 5.461805999459343,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.61572135,
"energy_per_atom": -6.4879912921875,
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"updated_at": "2021-11-28T01:34:34.570000Z",
"spacegroup": 6
},
{
"id": "mp-1193329",
"created_at": "2022-09-04T14:39:36.568130Z",
"structure_string": "Mn4 Cr2 Pb4 O18\n1.0\n5.031269 -0.007055 -0.840665\n-2.613715 7.263960 -0.266486\n-0.004673 -0.002713 10.490279\nMn Cr Pb O\n4 2 4 18\ndirect\n0.399068 0.804058 0.498992 Mn\n0.600932 0.195942 0.501008 Mn\n0.801721 0.604091 0.505662 Mn\n0.198279 0.395909 0.494338 Mn\n0.187159 0.765600 0.049270 Cr\n0.812841 0.234400 0.950730 Cr\n0.896702 0.962165 0.261117 Pb\n0.103298 0.037835 0.738883 Pb\n0.498541 0.389670 0.179929 Pb\n0.501459 0.610330 0.820071 Pb\n0.449214 0.675307 0.070441 O\n0.550786 0.324693 0.929559 O\n0.945806 0.652165 0.129632 O\n0.054194 0.347835 0.870368 O\n0.048838 0.738289 0.888251 O\n0.951162 0.261711 0.111749 O\n0.306094 0.984619 0.109465 O\n0.693906 0.015381 0.890535 O\n0.173503 0.613323 0.596172 O\n0.826497 0.386677 0.403828 O\n0.560053 0.410297 0.597803 O\n0.439947 0.589703 0.402197 O\n0.577599 0.986580 0.395836 O\n0.422401 0.013420 0.604164 O\n0.738687 0.785420 0.609386 O\n0.261313 0.214580 0.390614 O\n0.025014 0.766922 0.406185 O\n0.974986 0.233078 0.593815 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Cr",
"Pb",
"O"
],
"chemical_system": "Cr-Mn-O-Pb",
"density": 6.243050874341668,
"density_atomic": 0.07307728794516101,
"volume": 383.15598166439736,
"volume_molar": 8.240783052210643,
"formula_full": "Mn4 Cr2 Pb4 O18",
"formula_reduced": "Mn2CrPb2O9",
"formula_anonymous": "AB2C2D9",
"energy": -208.96437685,
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"energy_uncorrected": -185.92837685,
"band_gap": 1.3860999999999994,
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"updated_at": "2021-11-28T01:34:26.197000Z",
"spacegroup": 2
},
{
"id": "mp-1346425",
"created_at": "2022-09-04T14:42:48.512735Z",
"structure_string": "Mn4 Zn2 S10\n1.0\n3.653868 0.000000 0.000000\n0.000000 6.225162 0.000000\n0.000000 0.000000 14.017801\nMn Zn S\n4 2 10\ndirect\n0.500000 0.052717 0.647439 Mn\n0.000000 0.947283 0.852561 Mn\n0.000000 0.947283 0.147439 Mn\n0.500000 0.052717 0.352561 Mn\n0.000000 0.451964 0.500000 Zn\n0.500000 0.548036 0.000000 Zn\n0.000000 0.096237 0.000000 S\n0.500000 0.903763 0.500000 S\n0.000000 0.846220 0.689384 S\n0.500000 0.153780 0.810616 S\n0.000000 0.846220 0.310616 S\n0.500000 0.153780 0.189384 S\n0.500000 0.406622 0.389118 S\n0.000000 0.593378 0.110882 S\n0.000000 0.593378 0.889118 S\n0.500000 0.406622 0.610882 S\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mn",
"Zn",
"S"
],
"chemical_system": "Mn-S-Zn",
"density": 3.4956721970889575,
"density_atomic": 0.050180684445960695,
"volume": 318.847783298578,
"volume_molar": 12.000913950237587,
"formula_full": "Mn4 Zn2 S10",
"formula_reduced": "Mn2ZnS5",
"formula_anonymous": "AB2C5",
"energy": -90.80141541,
"energy_per_atom": -5.675088463125,
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"energy_uncorrected": -85.77141541,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 12.0005017,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.641000Z",
"spacegroup": 59
},
{
"id": "mp-1143876",
"created_at": "2022-09-04T14:46:21.213665Z",
"structure_string": "V12 Si12 O48\n1.0\n-5.605613 5.605613 5.605613\n5.605613 -5.605613 5.605613\n5.605613 5.605613 -5.605613\nV Si O\n12 12 48\ndirect\n0.875000 0.625000 0.250000 V\n0.625000 0.250000 0.875000 V\n0.875000 0.750000 0.625000 V\n0.750000 0.625000 0.875000 V\n0.250000 0.875000 0.625000 V\n0.625000 0.875000 0.750000 V\n0.125000 0.375000 0.750000 V\n0.375000 0.750000 0.125000 V\n0.125000 0.250000 0.375000 V\n0.250000 0.375000 0.125000 V\n0.750000 0.125000 0.375000 V\n0.375000 0.125000 0.250000 V\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.750000 0.375000 0.625000 Si\n0.625000 0.375000 0.250000 Si\n0.625000 0.750000 0.375000 Si\n0.375000 0.625000 0.750000 Si\n0.125000 0.750000 0.875000 Si\n0.750000 0.875000 0.125000 Si\n0.875000 0.250000 0.125000 Si\n0.375000 0.250000 0.625000 Si\n0.250000 0.625000 0.375000 Si\n0.875000 0.125000 0.750000 Si\n0.464225 0.369700 0.273937 O\n0.309712 0.905474 0.035775 O\n0.594526 0.904238 0.130300 O\n0.595762 0.190288 0.226063 O\n0.130300 0.035775 0.226063 O\n0.190288 0.226063 0.595762 O\n0.190288 0.464225 0.594526 O\n0.226063 0.595762 0.190288 O\n0.369700 0.595762 0.905474 O\n0.904238 0.273937 0.309712 O\n0.273937 0.309712 0.904238 O\n0.226063 0.130300 0.035775 O\n0.464225 0.594526 0.190288 O\n0.905474 0.369700 0.595762 O\n0.035775 0.226063 0.130300 O\n0.594526 0.190288 0.464225 O\n0.595762 0.905474 0.369700 O\n0.035775 0.309712 0.905474 O\n0.904238 0.130300 0.594526 O\n0.630300 0.404238 0.094526 O\n0.369700 0.273937 0.464225 O\n0.273937 0.464225 0.369700 O\n0.905474 0.035775 0.309712 O\n0.309712 0.904238 0.273937 O\n0.535775 0.630300 0.726063 O\n0.690288 0.094526 0.964225 O\n0.405474 0.095762 0.869700 O\n0.404238 0.809712 0.773937 O\n0.869700 0.964225 0.773937 O\n0.809712 0.773937 0.404238 O\n0.809712 0.535775 0.405474 O\n0.773937 0.404238 0.809712 O\n0.690288 0.095762 0.726063 O\n0.094526 0.964225 0.690288 O\n0.726063 0.535775 0.630300 O\n0.630300 0.726063 0.535775 O\n0.869700 0.405474 0.095762 O\n0.095762 0.869700 0.405474 O\n0.964225 0.690288 0.094526 O\n0.404238 0.094526 0.630300 O\n0.405474 0.809712 0.535775 O\n0.964225 0.773937 0.869700 O\n0.094526 0.630300 0.404238 O\n0.535775 0.405474 0.809712 O\n0.773937 0.869700 0.964225 O\n0.726063 0.690288 0.095762 O\n0.095762 0.726063 0.690288 O\n0.130300 0.594526 0.904238 O\n",
"nsites": 72,
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"elements": [
"V",
"Si",
"O"
],
"chemical_system": "O-Si-V",
"density": 4.044936973806656,
"density_atomic": 0.10218876961030533,
"volume": 704.5784020550443,
"volume_molar": 5.893153213376876,
"formula_full": "V12 Si12 O48",
"formula_reduced": "VSiO4",
"formula_anonymous": "ABC4",
"energy": -588.76863656,
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"updated_at": "2021-11-28T01:37:23.669000Z",
"spacegroup": 230
},
{
"id": "mp-1347880",
"created_at": "2022-09-04T14:40:58.363187Z",
"structure_string": "Ca2 Mn4 S10\n1.0\n4.251992 0.000000 0.000000\n0.000000 6.270093 0.000000\n0.000000 0.000000 13.744021\nCa Mn S\n2 4 10\ndirect\n0.500000 0.632995 0.000000 Ca\n0.000000 0.367005 0.500000 Ca\n0.000000 0.088340 0.846766 Mn\n0.500000 0.911660 0.653234 Mn\n0.500000 0.911660 0.346766 Mn\n0.000000 0.088340 0.153234 Mn\n0.500000 0.061229 0.500000 S\n0.000000 0.938771 0.000000 S\n0.500000 0.931271 0.823438 S\n0.000000 0.068729 0.676562 S\n0.500000 0.931271 0.176562 S\n0.000000 0.068729 0.323438 S\n0.000000 0.413321 0.101031 S\n0.500000 0.586679 0.398969 S\n0.500000 0.586679 0.601031 S\n0.000000 0.413321 0.898969 S\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ca-Mn-S",
"density": 2.8122334582794273,
"density_atomic": 0.04366563210326007,
"volume": 366.42089509120933,
"volume_molar": 13.791488797777848,
"formula_full": "Ca2 Mn4 S10",
"formula_reduced": "CaMn2S5",
"formula_anonymous": "AB2C5",
"energy": -98.83077219,
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"updated_at": "2021-11-28T01:35:10.357000Z",
"spacegroup": 59
},
{
"id": "mp-1223700",
"created_at": "2022-09-04T14:42:46.556186Z",
"structure_string": "Mg1 Al8 Fe3 Si8 H16 O40\n1.0\n10.212879 6.938491 0.000000\n-10.212879 6.938491 0.000000\n0.000000 0.004905 5.177627\nMg Al Fe Si H O\n1 8 3 8 16 40\ndirect\n0.124086 0.875914 0.000000 Mg\n0.461381 0.538619 0.500000 Al\n0.962325 0.037675 0.000000 Al\n0.538655 0.461345 0.000000 Al\n0.039312 0.960688 0.500000 Al\n0.440869 0.942188 0.000845 Al\n0.557340 0.057323 0.500247 Al\n0.942677 0.442660 0.499753 Al\n0.057812 0.559131 0.999155 Al\n0.374684 0.625316 0.000000 Fe\n0.874862 0.125138 0.500000 Fe\n0.625340 0.374660 0.500000 Fe\n0.572828 0.814353 0.334244 Si\n0.685754 0.926912 0.834329 Si\n0.814769 0.573946 0.833658 Si\n0.927935 0.686313 0.332963 Si\n0.426054 0.185231 0.166342 Si\n0.313687 0.072065 0.667037 Si\n0.185647 0.427172 0.665756 Si\n0.073088 0.314246 0.165671 Si\n0.597947 0.676746 0.837006 H\n0.823289 0.901979 0.337635 H\n0.676764 0.598059 0.336212 H\n0.902040 0.823137 0.834745 H\n0.401941 0.323236 0.663788 H\n0.176863 0.097960 0.165255 H\n0.323254 0.402053 0.162994 H\n0.098021 0.176711 0.662365 H\n0.209510 0.614588 0.310781 H\n0.885618 0.290359 0.811744 H\n0.614278 0.209502 0.811214 H\n0.288159 0.885396 0.306536 H\n0.790498 0.385722 0.188786 H\n0.114604 0.711841 0.693464 H\n0.385412 0.790490 0.689219 H\n0.709641 0.114382 0.188256 H\n0.409236 0.792538 0.868182 O\n0.707526 0.090124 0.366996 O\n0.792532 0.409784 0.367551 O\n0.089105 0.710150 0.871318 O\n0.590216 0.207468 0.632449 O\n0.289850 0.910895 0.128682 O\n0.207462 0.590764 0.131818 O\n0.909876 0.292474 0.633004 O\n0.503781 0.905323 0.318827 O\n0.594570 0.995589 0.819044 O\n0.905859 0.505134 0.818278 O\n0.995525 0.594231 0.318806 O\n0.494866 0.094141 0.181722 O\n0.405769 0.004475 0.681194 O\n0.094677 0.496219 0.681173 O\n0.004411 0.405430 0.180956 O\n0.534451 0.601322 0.823499 O\n0.899305 0.964668 0.323652 O\n0.601400 0.534437 0.323419 O\n0.967454 0.897264 0.823455 O\n0.465563 0.398600 0.676581 O\n0.102736 0.032546 0.176545 O\n0.398678 0.465549 0.176501 O\n0.035332 0.100695 0.676348 O\n0.657374 0.833342 0.076175 O\n0.666470 0.842682 0.575745 O\n0.835212 0.659523 0.576354 O\n0.842322 0.666689 0.076711 O\n0.340477 0.164788 0.423646 O\n0.333311 0.157678 0.923289 O\n0.166658 0.342626 0.923825 O\n0.157318 0.333530 0.424255 O\n0.480657 0.681611 0.349653 O\n0.819073 0.018243 0.849174 O\n0.681995 0.481462 0.848490 O\n0.022100 0.818776 0.340626 O\n0.518538 0.318005 0.151510 O\n0.181224 0.977900 0.659374 O\n0.318389 0.519343 0.650347 O\n0.981757 0.180927 0.150826 O\n",
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"elements": [
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"Fe",
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"O"
],
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"density": 2.9157654659551446,
"density_atomic": 0.10357134603653703,
"volume": 733.7936882001065,
"volume_molar": 5.814485367290253,
"formula_full": "Mg1 Al8 Fe3 Si8 H16 O40",
"formula_reduced": "MgAl8Fe3Si8(H2O5)8",
"formula_anonymous": "AB3C8D8E16F40",
"energy": -546.26832814,
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"spacegroup": 5
},
{
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