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{
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{
"id": "mp-1221710",
"created_at": "2022-09-04T14:46:30.150995Z",
"structure_string": "Mn2 Cr4 Se4 S4\n1.0\n0.000000 5.202711 5.202711\n5.202711 0.000000 5.202711\n5.202711 5.202711 0.000000\nMn Cr Se S\n2 4 4 4\ndirect\n0.750000 0.750000 0.750000 Mn\n0.500000 0.500000 0.500000 Mn\n0.638555 0.120482 0.120482 Cr\n0.120482 0.638555 0.120482 Cr\n0.120482 0.120482 0.638555 Cr\n0.120482 0.120482 0.120482 Cr\n0.905617 0.364794 0.364794 Se\n0.364794 0.905617 0.364794 Se\n0.364794 0.364794 0.905617 Se\n0.364794 0.364794 0.364794 Se\n0.341524 0.886159 0.886159 S\n0.886159 0.341524 0.886159 S\n0.886159 0.886159 0.341524 S\n0.886159 0.886159 0.886159 S\n",
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{
"id": "mp-1180382",
"created_at": "2022-09-04T14:46:30.112237Z",
"structure_string": "Na4 Mn2 In2 Si4 O18\n1.0\n3.711970 -8.154580 0.000000\n3.711970 8.154580 0.000000\n0.000000 0.000000 7.299305\nNa Mn In Si O\n4 2 2 4 18\ndirect\n0.192766 0.745821 0.504966 Na\n0.745821 0.192766 0.504966 Na\n0.807234 0.254179 0.004966 Na\n0.254179 0.807234 0.004966 Na\n0.351450 0.351450 0.099675 Mn\n0.648550 0.648550 0.599675 Mn\n0.969512 0.969512 0.001900 In\n0.030488 0.030488 0.501900 In\n0.571842 0.817698 0.247290 Si\n0.817698 0.571842 0.247290 Si\n0.428158 0.182302 0.747290 Si\n0.182302 0.428158 0.747290 Si\n0.428709 0.587479 0.173123 O\n0.587479 0.428709 0.173123 O\n0.571291 0.412521 0.673123 O\n0.412521 0.571291 0.673123 O\n0.694889 0.851808 0.439091 O\n0.851808 0.694889 0.439091 O\n0.305111 0.148192 0.939091 O\n0.148192 0.305111 0.939091 O\n0.742205 0.961546 0.093133 O\n0.961546 0.742205 0.093133 O\n0.257795 0.038454 0.593133 O\n0.038454 0.257795 0.593133 O\n0.433337 0.869932 0.280693 O\n0.869932 0.433337 0.280693 O\n0.566663 0.130068 0.780693 O\n0.130068 0.566663 0.780693 O\n0.849871 0.849871 0.739833 O\n0.150129 0.150129 0.239833 O\n",
"nsites": 30,
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"elements": [
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"O"
],
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"density": 3.125731629901966,
"density_atomic": 0.06788966924294643,
"volume": 441.89344762667156,
"volume_molar": 8.87048180843168,
"formula_full": "Na4 Mn2 In2 Si4 O18",
"formula_reduced": "Na2MnInSi2O9",
"formula_anonymous": "ABC2D2E9",
"energy": -208.09895785,
"energy_per_atom": -6.936631928333333,
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"spacegroup": 36
},
{
"id": "mp-770553",
"created_at": "2022-09-04T14:46:29.462529Z",
"structure_string": "Li8 Al4 Co4 O16\n1.0\n5.011387 0.000000 0.000000\n0.000000 6.310504 0.000000\n0.000000 0.000000 10.875012\nLi Al Co O\n8 4 4 16\ndirect\n0.757731 0.004034 0.164400 Li\n0.755735 0.246309 0.917708 Li\n0.755735 0.253691 0.417708 Li\n0.757731 0.495966 0.664400 Li\n0.257731 0.504034 0.335600 Li\n0.255735 0.746309 0.582292 Li\n0.255735 0.753691 0.082292 Li\n0.257731 0.995966 0.835600 Li\n0.260938 0.242336 0.587192 Al\n0.260938 0.257664 0.087192 Al\n0.760938 0.742336 0.912808 Al\n0.760938 0.757664 0.412808 Al\n0.259066 0.010533 0.332775 Co\n0.259066 0.489467 0.832775 Co\n0.759066 0.510533 0.167225 Co\n0.759066 0.989467 0.667225 Co\n0.134415 0.013464 0.663444 O\n0.160670 0.023246 0.166563 O\n0.158225 0.257160 0.930353 O\n0.616342 0.231213 0.591103 O\n0.616342 0.268787 0.091103 O\n0.158225 0.242840 0.430353 O\n0.160670 0.476754 0.666563 O\n0.134415 0.486536 0.163444 O\n0.634415 0.513464 0.836556 O\n0.660670 0.523246 0.333437 O\n0.658225 0.757160 0.569647 O\n0.116342 0.731213 0.908897 O\n0.116342 0.768787 0.408897 O\n0.658225 0.742840 0.069647 O\n0.660670 0.976754 0.833437 O\n0.634415 0.986536 0.336556 O\n",
"nsites": 32,
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"elements": [
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"Co",
"O"
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"density": 3.163415432565114,
"density_atomic": 0.09304611511345648,
"volume": 343.91548707842946,
"volume_molar": 6.472210852282074,
"formula_full": "Li8 Al4 Co4 O16",
"formula_reduced": "Li2AlCoO4",
"formula_anonymous": "ABC2D4",
"energy": -212.75438929,
"energy_per_atom": -6.6485746653125,
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"updated_at": "2021-11-28T01:37:36.672000Z",
"spacegroup": 33
},
{
"id": "mp-9550",
"created_at": "2022-09-04T14:46:30.196819Z",
"structure_string": "Sc3 Mn3 Si3\n1.0\n3.263062 -5.651789 0.000000\n3.263062 5.651789 0.000000\n0.000000 0.000000 3.835981\nSc Mn Si\n3 3 3\ndirect\n0.416633 0.416633 0.500000 Sc\n0.583367 0.000000 0.500000 Sc\n0.000000 0.583367 0.500000 Sc\n0.000000 0.229765 0.000000 Mn\n0.229765 0.000000 0.000000 Mn\n0.770235 0.770235 0.000000 Mn\n0.000000 0.000000 0.500000 Si\n0.666667 0.333333 0.000000 Si\n0.333333 0.666667 0.000000 Si\n",
"nsites": 9,
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"elements": [
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"Mn",
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],
"chemical_system": "Mn-Sc-Si",
"density": 4.506017839412914,
"density_atomic": 0.06360991289108194,
"volume": 141.48738130502602,
"volume_molar": 9.467299177585103,
"formula_full": "Sc3 Mn3 Si3",
"formula_reduced": "ScMnSi",
"formula_anonymous": "ABC",
"energy": -68.16468986000001,
"energy_per_atom": -7.57385442888889,
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"updated_at": "2021-11-28T01:37:33.342000Z",
"spacegroup": 189
},
{
"id": "mp-1044156",
"created_at": "2022-09-04T14:46:29.793058Z",
"structure_string": "Ca4 Nb4 W2 O16\n1.0\n5.627165 0.000000 0.000000\n-0.043417 6.330937 0.000000\n-0.415890 -3.122724 9.579042\nCa Nb W O\n4 4 2 16\ndirect\n0.234317 0.887072 0.415534 Ca\n0.268382 0.474147 0.591760 Ca\n0.765016 0.113110 0.591920 Ca\n0.736535 0.519358 0.410543 Ca\n0.236439 0.021544 0.774093 Nb\n0.261869 0.257401 0.227730 Nb\n0.759649 0.967973 0.228828 Nb\n0.750807 0.740799 0.769273 Nb\n0.248291 0.634271 0.000673 W\n0.745286 0.365590 0.998749 W\n0.897001 0.074864 0.854255 O\n0.592458 0.204424 0.139547 O\n0.090908 0.936442 0.136916 O\n0.403732 0.797803 0.860057 O\n0.398596 0.308145 0.887858 O\n0.090178 0.422434 0.111601 O\n0.591701 0.686900 0.112748 O\n0.904889 0.576647 0.886771 O\n0.511614 0.881627 0.644467 O\n0.986395 0.235483 0.354083 O\n0.663698 0.462127 0.623318 O\n0.833362 0.839851 0.375608 O\n0.335803 0.531867 0.375165 O\n0.163584 0.155990 0.625634 O\n0.010091 0.756928 0.634749 O\n0.486360 0.116080 0.356292 O\n",
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"elements": [
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"volume": 341.2555466849706,
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"formula_full": "Ca4 Nb4 W2 O16",
"formula_reduced": "Ca2Nb2WO8",
"formula_anonymous": "AB2C2D8",
"energy": -226.58137866,
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"updated_at": "2021-11-28T01:37:39.765000Z",
"spacegroup": 1
},
{
"id": "mp-1042016",
"created_at": "2022-09-04T14:46:30.146908Z",
"structure_string": "Ca2 Ni2 P4 O14\n1.0\n6.311977 -0.005096 0.114924\n2.426464 6.041151 0.776717\n-0.098833 0.032044 7.018089\nCa Ni P O\n2 2 4 14\ndirect\n0.296642 0.727437 0.624234 Ca\n0.703317 0.272597 0.375730 Ca\n0.751641 0.871789 0.804154 Ni\n0.248384 0.128018 0.195678 Ni\n0.162151 0.658970 0.120967 P\n0.837865 0.341074 0.879072 P\n0.246658 0.219631 0.626583 P\n0.753319 0.780360 0.373388 P\n0.079745 0.747486 0.910033 O\n0.920263 0.252589 0.089988 O\n0.243387 0.811308 0.222182 O\n0.756556 0.188722 0.777879 O\n0.325749 0.415985 0.144346 O\n0.674315 0.584044 0.855706 O\n0.642571 0.620770 0.451003 O\n0.357414 0.379248 0.548991 O\n0.119834 0.155321 0.469216 O\n0.880162 0.844656 0.530810 O\n0.067075 0.348446 0.772855 O\n0.932959 0.651554 0.227189 O\n0.588021 0.997678 0.261386 O\n0.411978 0.002318 0.738614 O\n",
"nsites": 22,
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"volume": 267.6186307903458,
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"formula_full": "Ca2 Ni2 P4 O14",
"formula_reduced": "CaNiP2O7",
"formula_anonymous": "ABC2D7",
"energy": -166.14812263,
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},
{
"id": "mp-1638951",
"created_at": "2022-09-04T14:46:29.950316Z",
"structure_string": "Co8 O12 F4\n1.0\n0.000347 -0.000502 -6.026873\n4.575096 4.575086 0.000117\n4.300014 -4.300094 -3.014080\nCo O F\n8 12 4\ndirect\n0.999940 0.000065 0.500123 Co\n0.750335 0.499972 0.999311 Co\n0.250333 0.500018 0.999328 Co\n0.499931 0.999936 0.500123 Co\n0.750312 0.464773 0.499332 Co\n0.250326 0.535226 0.499308 Co\n0.999916 0.974382 0.000194 Co\n0.499927 0.025606 0.000195 Co\n0.153414 0.999971 0.193113 O\n0.653390 0.000027 0.193125 O\n0.105180 0.499972 0.289785 O\n0.605184 0.500029 0.289798 O\n0.500197 0.305584 0.999622 O\n0.747565 0.187204 0.504773 O\n0.000201 0.694391 0.999638 O\n0.247584 0.812798 0.504800 O\n0.346478 0.000054 0.807157 O\n0.846472 0.999949 0.807177 O\n0.395084 0.500066 0.709653 O\n0.895081 0.499936 0.709649 O\n0.999669 0.278137 0.000663 F\n0.251878 0.212947 0.496244 F\n0.499663 0.721897 0.000665 F\n0.751939 0.787060 0.496227 F\n",
"nsites": 24,
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"elements": [
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"density": 5.17827164870188,
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"volume": 237.12330522803973,
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"formula_full": "Co8 O12 F4",
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"formula_anonymous": "AB2C3",
"energy": -155.25179532,
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"updated_at": "2021-11-28T01:37:32.921000Z",
"spacegroup": 39
},
{
"id": "mp-1101598",
"created_at": "2022-09-04T14:46:29.338122Z",
"structure_string": "Li2 Ni2 P4 O14\n1.0\n6.434903 0.000000 0.000000\n0.946687 6.427620 0.000000\n0.603067 2.539414 6.017898\nLi Ni P O\n2 2 4 14\ndirect\n0.876288 0.297203 0.169850 Li\n0.123712 0.702797 0.830150 Li\n0.346826 0.899347 0.215920 Ni\n0.653174 0.100653 0.784080 Ni\n0.384838 0.361605 0.327908 P\n0.615162 0.638395 0.672092 P\n0.859827 0.780947 0.239053 P\n0.140173 0.219053 0.760947 P\n0.335576 0.056589 0.870499 O\n0.664424 0.943411 0.129501 O\n0.938405 0.622624 0.119461 O\n0.698063 0.790816 0.765241 O\n0.400062 0.747165 0.568177 O\n0.599938 0.252835 0.431823 O\n0.025729 0.912418 0.266325 O\n0.061595 0.377376 0.880539 O\n0.388722 0.603905 0.162745 O\n0.301937 0.209184 0.234759 O\n0.780779 0.616238 0.480008 O\n0.611278 0.396095 0.837255 O\n0.219221 0.383762 0.519992 O\n0.974271 0.087582 0.733675 O\n",
"nsites": 22,
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"elements": [
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"density": 3.196601562121809,
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"volume": 248.90694849379096,
"volume_molar": 6.813421272598542,
"formula_full": "Li2 Ni2 P4 O14",
"formula_reduced": "LiNiP2O7",
"formula_anonymous": "ABC2D7",
"energy": -156.39084742,
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"spacegroup": 2
},
{
"id": "mp-1100653",
"created_at": "2022-09-04T14:46:29.903939Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.448057 7.633872 0.000000\n-1.448057 7.633872 0.000000\n0.000000 0.741946 13.130334\nLi Mn Co O\n9 2 5 16\ndirect\n0.441719 0.441719 0.201946 Li\n0.309606 0.309606 0.553723 Li\n0.192316 0.192316 0.937135 Li\n0.058115 0.058115 0.317220 Li\n0.941530 0.941530 0.682162 Li\n0.810771 0.810771 0.064436 Li\n0.692118 0.692118 0.436233 Li\n0.558683 0.558683 0.805033 Li\n0.872071 0.872071 0.376993 Li\n0.000770 0.000770 0.002194 Mn\n0.254958 0.254958 0.255381 Mn\n0.748652 0.748652 0.747597 Co\n0.625949 0.625949 0.130881 Co\n0.492944 0.492944 0.487083 Co\n0.374119 0.374119 0.872297 Co\n0.123137 0.123137 0.620536 Co\n0.415055 0.415055 0.025411 O\n0.276108 0.276108 0.390867 O\n0.164968 0.164968 0.773461 O\n0.037725 0.037725 0.158795 O\n0.914227 0.914227 0.530468 O\n0.787816 0.787816 0.905360 O\n0.667017 0.667017 0.273857 O\n0.538236 0.538236 0.651962 O\n0.471474 0.471474 0.353679 O\n0.332429 0.332429 0.725811 O\n0.216628 0.216628 0.106393 O\n0.082318 0.082318 0.475373 O\n0.962249 0.962249 0.843504 O\n0.835218 0.835218 0.221462 O\n0.712171 0.712171 0.593091 O\n0.588905 0.588905 0.979652 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 4.135728060325906,
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"volume": 290.29282397908054,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.23522786,
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},
{
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{
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}