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{
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"results": [
{
"id": "mp-770642",
"created_at": "2022-09-04T14:46:41.844224Z",
"structure_string": "Li8 Mn4 S4 O16 F12\n1.0\n7.293943 0.000000 0.000000\n0.000000 7.480342 0.000000\n0.000000 0.000000 9.549279\nLi Mn S O F\n8 4 4 16 12\ndirect\n0.774039 0.158054 0.301437 Li\n0.774039 0.658054 0.198563 Li\n0.725961 0.158054 0.698563 Li\n0.725961 0.658054 0.801437 Li\n0.274039 0.341946 0.198563 Li\n0.274039 0.841946 0.301437 Li\n0.225961 0.341946 0.801437 Li\n0.225961 0.841946 0.698563 Li\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.750000 0.333338 0.000000 S\n0.750000 0.833338 0.500000 S\n0.250000 0.166662 0.500000 S\n0.250000 0.666662 0.000000 S\n0.875855 0.210796 0.083587 O\n0.875855 0.710796 0.416413 O\n0.845646 0.441609 0.897543 O\n0.845646 0.941609 0.602457 O\n0.654354 0.441609 0.102457 O\n0.654354 0.941609 0.397543 O\n0.624145 0.210796 0.916413 O\n0.624145 0.710796 0.583587 O\n0.375855 0.289204 0.416413 O\n0.375855 0.789204 0.083587 O\n0.345646 0.058391 0.602457 O\n0.345646 0.558391 0.897543 O\n0.154354 0.058391 0.397543 O\n0.154354 0.558391 0.102457 O\n0.124145 0.289204 0.583587 O\n0.124145 0.789204 0.916413 O\n0.975453 0.092006 0.820822 F\n0.975453 0.592006 0.679178 F\n0.750000 0.336020 0.500000 F\n0.750000 0.836020 0.000000 F\n0.524547 0.092006 0.179178 F\n0.524547 0.592006 0.320822 F\n0.475453 0.407994 0.679178 F\n0.475453 0.907994 0.820822 F\n0.250000 0.163980 0.000000 F\n0.250000 0.663980 0.500000 F\n0.024547 0.407994 0.320822 F\n0.024547 0.907994 0.179178 F\n",
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"elements": [
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"Mn",
"S",
"O",
"F"
],
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"density": 2.8285811649605246,
"density_atomic": 0.08444973185530368,
"volume": 521.0200083925628,
"volume_molar": 7.131035975719078,
"formula_full": "Li8 Mn4 S4 O16 F12",
"formula_reduced": "Li2MnSO4F3",
"formula_anonymous": "ABC2D3E4",
"energy": -276.13954926,
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"updated_at": "2021-11-28T01:37:44.869000Z",
"spacegroup": 60
},
{
"id": "mp-1076450",
"created_at": "2022-09-04T14:46:41.884576Z",
"structure_string": "Sr12 Ca20 Mn16 Fe16 O80\n1.0\n-0.000300 -0.001350 10.995448\n11.159524 -0.000349 -0.000305\n-5.580089 15.655022 -5.499476\nSr Ca Mn Fe O\n12 20 16 16 80\ndirect\n0.309341 0.560305 0.610815 Sr\n0.806305 0.057567 0.608605 Sr\n0.808499 0.559965 0.610831 Sr\n0.196611 0.438754 0.386619 Sr\n0.199121 0.442640 0.892644 Sr\n0.694817 0.936593 0.385745 Sr\n0.058926 0.299342 0.609562 Sr\n0.059160 0.802545 0.610855 Sr\n0.558833 0.300495 0.611181 Sr\n0.448827 0.199739 0.890488 Sr\n0.946174 0.197957 0.386094 Sr\n0.948605 0.200084 0.891475 Sr\n0.306892 0.063276 0.107581 Ca\n0.306303 0.059399 0.604336 Ca\n0.306623 0.565133 0.109182 Ca\n0.805011 0.062428 0.105389 Ca\n0.806929 0.563437 0.107894 Ca\n0.200719 0.935813 0.391313 Ca\n0.201512 0.939086 0.896758 Ca\n0.698981 0.437766 0.391535 Ca\n0.700832 0.439573 0.896032 Ca\n0.700112 0.937806 0.894373 Ca\n0.055356 0.293555 0.107026 Ca\n0.055542 0.794154 0.106902 Ca\n0.555702 0.293591 0.107641 Ca\n0.556276 0.793467 0.105979 Ca\n0.556501 0.796079 0.606160 Ca\n0.449661 0.205607 0.391679 Ca\n0.448136 0.704864 0.391604 Ca\n0.451147 0.706932 0.895616 Ca\n0.948863 0.704190 0.391701 Ca\n0.950407 0.707934 0.896746 Ca\n0.110622 0.092278 0.246552 Mn\n0.116369 0.094758 0.752919 Mn\n0.109285 0.600474 0.247617 Mn\n0.114282 0.603973 0.753457 Mn\n0.605574 0.097585 0.246801 Mn\n0.607887 0.094968 0.749691 Mn\n0.607434 0.594096 0.248148 Mn\n0.613937 0.605816 0.754352 Mn\n0.360854 0.401618 0.247301 Mn\n0.367474 0.403261 0.752716 Mn\n0.356190 0.901133 0.249033 Mn\n0.365430 0.900712 0.751506 Mn\n0.855450 0.405723 0.247961 Mn\n0.860387 0.409148 0.755122 Mn\n0.861097 0.897092 0.245152 Mn\n0.858474 0.898405 0.751391 Mn\n0.006253 0.000342 0.002402 Fe\n0.004014 0.997849 0.497230 Fe\n0.005461 0.501954 0.003048 Fe\n0.001764 0.499459 0.496813 Fe\n0.506392 0.000658 0.002157 Fe\n0.501980 0.998217 0.497765 Fe\n0.506910 0.501699 0.003019 Fe\n0.502552 0.499131 0.496466 Fe\n0.256768 0.251755 0.003721 Fe\n0.253301 0.247249 0.496778 Fe\n0.256820 0.752592 0.003190 Fe\n0.254166 0.750294 0.498600 Fe\n0.755551 0.251611 0.002971 Fe\n0.751468 0.249268 0.496851 Fe\n0.755870 0.750096 0.001035 Fe\n0.751539 0.746560 0.496136 Fe\n0.126752 0.118050 0.490836 O\n0.127293 0.120409 0.993428 O\n0.120947 0.624519 0.489891 O\n0.123529 0.626200 0.993342 O\n0.619739 0.122384 0.488778 O\n0.627359 0.120303 0.992791 O\n0.621590 0.618684 0.486886 O\n0.624475 0.620539 0.989193 O\n0.136445 0.381908 0.016518 O\n0.130619 0.376453 0.504710 O\n0.135880 0.880318 0.012370 O\n0.134026 0.879072 0.504508 O\n0.636733 0.381561 0.014588 O\n0.629584 0.376886 0.503205 O\n0.635239 0.879020 0.012586 O\n0.627032 0.872322 0.505242 O\n0.371144 0.115800 0.487843 O\n0.373173 0.117003 0.991619 O\n0.377577 0.623762 0.490814 O\n0.378587 0.624084 0.993889 O\n0.874357 0.120182 0.493093 O\n0.872768 0.117382 0.992246 O\n0.871270 0.617596 0.487711 O\n0.872754 0.617882 0.988635 O\n0.386297 0.384780 0.015331 O\n0.381499 0.377020 0.504291 O\n0.385894 0.883067 0.012596 O\n0.382823 0.881471 0.509904 O\n0.884216 0.383741 0.013960 O\n0.877944 0.378673 0.502991 O\n0.886652 0.881917 0.013127 O\n0.881286 0.875047 0.502677 O\n0.083761 0.094014 0.135174 O\n0.081762 0.079126 0.636044 O\n0.076513 0.598571 0.134840 O\n0.070935 0.584683 0.635464 O\n0.577234 0.095849 0.134542 O\n0.577427 0.084064 0.634709 O\n0.581481 0.596150 0.136348 O\n0.574560 0.589567 0.636301 O\n0.438839 0.407804 0.362452 O\n0.445260 0.412262 0.867539 O\n0.436563 0.905306 0.363381 O\n0.451400 0.909523 0.866248 O\n0.937991 0.414962 0.362348 O\n0.942781 0.411819 0.867645 O\n0.941485 0.910387 0.362115 O\n0.943570 0.907490 0.866398 O\n0.334659 0.289137 0.135516 O\n0.328165 0.296072 0.635730 O\n0.330240 0.792491 0.136202 O\n0.325404 0.798324 0.635263 O\n0.829867 0.291632 0.136222 O\n0.822870 0.307421 0.637661 O\n0.830543 0.785968 0.132976 O\n0.820503 0.800236 0.634039 O\n0.190122 0.196656 0.361977 O\n0.190557 0.205079 0.867136 O\n0.194708 0.703810 0.363832 O\n0.199352 0.710559 0.867740 O\n0.687650 0.201769 0.362571 O\n0.687288 0.207485 0.864556 O\n0.691619 0.698130 0.362268 O\n0.698449 0.714551 0.867353 O\n0.428028 0.069653 0.249329 O\n0.428398 0.066160 0.743368 O\n0.429554 0.573573 0.248980 O\n0.441041 0.575161 0.758602 O\n0.931342 0.061465 0.239882 O\n0.939300 0.058477 0.750292 O\n0.929287 0.572366 0.249008 O\n0.940483 0.575131 0.760222 O\n0.180134 0.431212 0.240678 O\n0.192276 0.441230 0.751500 O\n0.177782 0.922462 0.247704 O\n0.193250 0.932451 0.759970 O\n0.675673 0.424587 0.247853 O\n0.686471 0.438621 0.759262 O\n0.681575 0.931539 0.240898 O\n0.680085 0.927131 0.752004 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.240743090000615,
"density_atomic": 0.07496763054504767,
"volume": 1920.8290158439931,
"volume_molar": 8.032987992572776,
"formula_full": "Sr12 Ca20 Mn16 Fe16 O80",
"formula_reduced": "Sr3Ca5Mn4(FeO5)4",
"formula_anonymous": "A3B4C4D5E20",
"energy": -1089.31855149,
"energy_per_atom": -7.564712163124999,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:49.707000Z",
"spacegroup": 1
},
{
"id": "mp-1200135",
"created_at": "2022-09-04T14:46:41.557983Z",
"structure_string": "Ca4 N8 O40\n1.0\n8.796513 0.000000 0.000000\n0.000000 6.423116 0.000000\n0.000000 4.757005 14.239092\nCa N O\n4 8 40\ndirect\n0.913787 0.137816 0.851295 Ca\n0.586213 0.137816 0.351295 Ca\n0.086213 0.862184 0.148705 Ca\n0.413787 0.862184 0.648705 Ca\n0.878356 0.442053 0.668756 N\n0.621644 0.442053 0.168756 N\n0.121644 0.557947 0.331244 N\n0.378356 0.557947 0.831244 N\n0.239338 0.988844 0.918843 N\n0.260662 0.988844 0.418843 N\n0.760662 0.011156 0.081157 N\n0.739338 0.011156 0.581157 N\n0.000127 0.429601 0.717634 O\n0.499873 0.429601 0.217634 O\n0.999873 0.570399 0.282366 O\n0.500127 0.570399 0.782366 O\n0.765293 0.325389 0.712077 O\n0.734707 0.325389 0.212077 O\n0.234707 0.674611 0.287923 O\n0.265293 0.674611 0.787923 O\n0.870903 0.556856 0.586217 O\n0.629097 0.556856 0.086217 O\n0.129097 0.443144 0.413783 O\n0.370903 0.443144 0.913783 O\n0.141653 0.950914 0.987214 O\n0.358347 0.950914 0.487214 O\n0.858347 0.049086 0.012786 O\n0.641653 0.049086 0.512786 O\n0.183415 0.090285 0.837808 O\n0.316585 0.090285 0.337808 O\n0.816585 0.909715 0.162192 O\n0.683415 0.909715 0.662192 O\n0.371721 0.931261 0.931190 O\n0.128279 0.931261 0.431190 O\n0.628279 0.068739 0.068810 O\n0.871721 0.068739 0.568810 O\n0.792398 0.686510 0.848624 O\n0.707602 0.686510 0.348624 O\n0.207602 0.313490 0.151376 O\n0.292398 0.313490 0.651376 O\n0.720290 0.786306 0.898504 O\n0.779710 0.786306 0.398504 O\n0.279710 0.213694 0.101496 O\n0.220290 0.213694 0.601496 O\n0.033598 0.506783 0.963095 O\n0.466402 0.506783 0.463095 O\n0.966402 0.493217 0.036905 O\n0.533598 0.493217 0.536905 O\n0.895720 0.802813 0.791981 O\n0.604280 0.802813 0.291981 O\n0.104280 0.197187 0.208019 O\n0.395720 0.197187 0.708019 O\n",
"nsites": 52,
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"N",
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],
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"volume": 804.5232702085516,
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"formula_full": "Ca4 N8 O40",
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"formula_anonymous": "AB2C10",
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"updated_at": "2021-11-28T01:37:45.171000Z",
"spacegroup": 14
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{
"id": "mp-1175056",
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"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.949993 0.000000 0.000000\n-1.096418 7.696467 0.000000\n-0.212629 -3.596875 9.494717\nLi Mn Co O\n7 2 3 12\ndirect\n0.163182 0.330474 0.915878 Li\n0.833452 0.663796 0.572103 Li\n0.482043 0.996834 0.258365 Li\n0.843781 0.673101 0.089647 Li\n0.500423 0.000180 0.744988 Li\n0.178126 0.344615 0.416512 Li\n0.318416 0.662707 0.340338 Li\n0.004211 0.998820 0.000551 Mn\n0.678314 0.345059 0.172577 Mn\n0.661294 0.329198 0.659422 Co\n0.333414 0.662192 0.832038 Co\n0.992546 0.987077 0.493317 Co\n0.625870 0.167233 0.968382 O\n0.240564 0.494420 0.630173 O\n0.929524 0.856766 0.312403 O\n0.228258 0.482831 0.131009 O\n0.916641 0.824544 0.800786 O\n0.615343 0.159948 0.467457 O\n0.738002 0.502287 0.866568 O\n0.393444 0.848589 0.539632 O\n0.118283 0.184551 0.197017 O\n0.385887 0.837274 0.040694 O\n0.081406 0.161837 0.689576 O\n0.737577 0.485667 0.360565 O\n",
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"Co",
"O"
],
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"density_atomic": 0.11133118200433015,
"volume": 215.5730278608426,
"volume_molar": 5.409212990989149,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -157.06944753,
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"spacegroup": 1
},
{
"id": "mp-1095944",
"created_at": "2022-09-04T14:46:41.574147Z",
"structure_string": "Ta2 Cr1 W1\n1.0\n-4.925489 5.467717 7.748035\n4.925489 -5.467717 7.748035\n4.925489 5.467717 -7.748035\nTa Cr W\n2 1 1\ndirect\n0.000000 0.265428 0.265428 Ta\n0.000000 0.734572 0.734572 Ta\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 W\n",
"nsites": 4,
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"elements": [
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],
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"density": 1.1891826263090137,
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"volume": 834.6548990226855,
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"formula_full": "Ta2 Cr1 W1",
"formula_reduced": "Ta2CrW",
"formula_anonymous": "ABC2",
"energy": -26.84947369,
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"spacegroup": 71
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{
"id": "mp-1205884",
"created_at": "2022-09-04T14:46:41.590020Z",
"structure_string": "Pr3 Ga2 Ni4\n1.0\n0.000000 -4.101037 0.000000\n-4.915600 2.050519 0.779092\n-0.008856 0.000000 -8.084003\nPr Ga Ni\n3 2 4\ndirect\n0.623085 0.246170 0.879558 Pr\n0.376915 0.753830 0.120442 Pr\n0.000000 0.000000 0.500000 Pr\n0.322459 0.644918 0.715010 Ga\n0.677541 0.355082 0.284990 Ga\n0.915347 0.830694 0.862405 Ni\n0.084653 0.169306 0.137595 Ni\n0.738792 0.477584 0.586090 Ni\n0.261208 0.522416 0.413910 Ni\n",
"nsites": 9,
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"elements": [
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"Ga",
"Ni"
],
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"density": 8.11902771079791,
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"volume": 162.9941767966658,
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"formula_full": "Pr3 Ga2 Ni4",
"formula_reduced": "Pr3(GaNi2)2",
"formula_anonymous": "A2B3C4",
"energy": -47.49640296,
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},
{
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