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{
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"results": [
{
"id": "mp-1232249",
"created_at": "2022-09-04T14:47:18.077347Z",
"structure_string": "Ho8 Mg4 S16\n1.0\n13.473816 0.000000 0.000000\n0.000000 7.867890 0.000000\n0.000000 0.000000 6.512185\nHo Mg S\n8 4 16\ndirect\n0.000000 0.000000 0.500000 Ho\n0.500000 0.000000 0.000000 Ho\n0.500000 0.500000 0.000000 Ho\n0.000000 0.500000 0.500000 Ho\n0.232192 0.750000 0.000729 Ho\n0.767808 0.250000 0.999271 Ho\n0.267808 0.250000 0.500729 Ho\n0.732192 0.750000 0.499271 Ho\n0.092463 0.250000 0.925291 Mg\n0.907537 0.750000 0.074709 Mg\n0.407537 0.750000 0.425291 Mg\n0.592463 0.250000 0.574709 Mg\n0.168276 0.008564 0.743325 S\n0.831724 0.991436 0.256675 S\n0.331724 0.991436 0.243325 S\n0.668276 0.008564 0.756675 S\n0.668276 0.491436 0.756675 S\n0.331724 0.508564 0.243325 S\n0.831724 0.508564 0.256675 S\n0.168276 0.491436 0.743325 S\n0.071133 0.750000 0.248724 S\n0.928867 0.250000 0.751276 S\n0.428867 0.250000 0.748724 S\n0.571133 0.750000 0.251276 S\n0.092113 0.250000 0.292990 S\n0.907887 0.750000 0.707010 S\n0.407887 0.750000 0.792990 S\n0.592113 0.250000 0.207010 S\n",
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"elements": [
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],
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"volume_molar": 14.848018241050516,
"formula_full": "Ho8 Mg4 S16",
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"spacegroup": 62
},
{
"id": "mp-734805",
"created_at": "2022-09-04T14:47:18.243947Z",
"structure_string": "Mn4 P8 H4 O28\n1.0\n12.818513 0.000000 0.000000\n0.000000 5.040230 0.000000\n0.000000 3.485511 7.974518\nMn P H O\n4 8 4 28\ndirect\n0.126308 0.134138 0.495338 Mn\n0.373692 0.134138 0.995338 Mn\n0.873692 0.865862 0.504662 Mn\n0.626308 0.865862 0.004662 Mn\n0.035173 0.399604 0.750189 P\n0.464827 0.399604 0.250189 P\n0.964827 0.600396 0.249811 P\n0.535173 0.600396 0.749811 P\n0.322033 0.817990 0.745117 P\n0.177967 0.817990 0.245117 P\n0.677967 0.182010 0.254883 P\n0.822033 0.182010 0.754883 P\n0.167767 0.466590 0.897516 H\n0.332233 0.466590 0.397516 H\n0.832233 0.533410 0.102484 H\n0.667767 0.533410 0.602484 H\n0.428077 0.745944 0.665474 O\n0.071923 0.745944 0.165474 O\n0.571923 0.254056 0.334526 O\n0.928077 0.254056 0.834526 O\n0.097534 0.191987 0.698006 O\n0.402466 0.191987 0.198006 O\n0.902466 0.808013 0.301994 O\n0.597534 0.808013 0.801994 O\n0.288912 0.537441 0.889208 O\n0.211088 0.537441 0.389208 O\n0.711088 0.462559 0.110792 O\n0.788912 0.462559 0.610792 O\n0.011012 0.690506 0.600783 O\n0.488988 0.690506 0.100783 O\n0.988988 0.309494 0.399217 O\n0.511012 0.309494 0.899217 O\n0.349145 0.067486 0.795228 O\n0.150855 0.067486 0.295228 O\n0.650855 0.932514 0.204772 O\n0.849145 0.932514 0.704772 O\n0.247749 0.908840 0.596496 O\n0.252251 0.908840 0.096496 O\n0.752251 0.091160 0.403504 O\n0.747749 0.091160 0.903504 O\n0.088652 0.443736 0.897329 O\n0.411348 0.443736 0.397329 O\n0.911348 0.556264 0.102671 O\n0.588652 0.556264 0.602671 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Mn-O-P",
"density": 2.963708036826734,
"density_atomic": 0.08540046406868736,
"volume": 515.2196827011493,
"volume_molar": 7.051648753520133,
"formula_full": "Mn4 P8 H4 O28",
"formula_reduced": "MnP2HO7",
"formula_anonymous": "ABC2D7",
"energy": -335.56562924,
"energy_per_atom": -7.626491573636364,
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"energy_uncorrected": -309.65762924,
"band_gap": 1.2160000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9998064,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.829000Z",
"spacegroup": 14
},
{
"id": "mp-1174437",
"created_at": "2022-09-04T14:47:18.245285Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n5.927393 0.000000 0.000000\n-1.482039 6.332057 0.000000\n-2.734414 -2.638882 6.634442\nLi Mn Co O\n8 2 4 14\ndirect\n0.571594 0.074286 0.358463 Li\n0.724069 0.220812 0.072226 Li\n0.275931 0.779188 0.927774 Li\n0.428406 0.925714 0.641537 Li\n0.000000 0.500000 0.500000 Li\n0.143395 0.638394 0.213143 Li\n0.856605 0.361606 0.786857 Li\n0.500000 0.500000 0.500000 Li\n0.924429 0.925256 0.639928 Mn\n0.075571 0.074744 0.360072 Mn\n0.228973 0.226764 0.085249 Co\n0.355525 0.360248 0.786260 Co\n0.644475 0.639752 0.213740 Co\n0.771027 0.773236 0.914751 Co\n0.959793 0.193303 0.560414 O\n0.096105 0.333470 0.281680 O\n0.710966 0.919581 0.158860 O\n0.831594 0.060608 0.846829 O\n0.414650 0.639615 0.736444 O\n0.572755 0.784118 0.431837 O\n0.255355 0.491576 0.991190 O\n0.168406 0.939392 0.153171 O\n0.289034 0.080419 0.841140 O\n0.903895 0.666530 0.718320 O\n0.040207 0.806697 0.439586 O\n0.585350 0.360385 0.263556 O\n0.744645 0.508424 0.008810 O\n0.427245 0.215882 0.568163 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.168746008472217,
"density_atomic": 0.11244627962676834,
"volume": 249.0077937032474,
"volume_molar": 5.3555713714928475,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -182.58484982,
"energy_per_atom": -6.520887493571428,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.511000Z",
"spacegroup": 2
},
{
"id": "mp-1211809",
"created_at": "2022-09-04T14:47:18.246498Z",
"structure_string": "K4 Na8 Fe4 O10\n1.0\n6.486472 0.000002 0.000002\n0.000002 6.486473 -0.000001\n0.000003 -0.000001 10.542034\nK Na Fe O\n4 8 4 10\ndirect\n0.311257 0.688743 0.999999 K\n0.688748 0.311250 0.000000 K\n0.811249 0.811252 0.500001 K\n0.188745 0.188747 0.500000 K\n0.000004 0.999996 0.223925 Na\n0.000004 0.999995 0.776076 Na\n0.499998 0.499996 0.723925 Na\n0.499997 0.499996 0.276075 Na\n0.000003 0.499999 0.250000 Na\n0.000003 0.499998 0.750000 Na\n0.499997 0.999999 0.250000 Na\n0.499997 0.999998 0.750000 Na\n0.792245 0.792232 0.999998 Fe\n0.707751 0.292242 0.500000 Fe\n0.207789 0.207796 0.000000 Fe\n0.292208 0.707793 0.499999 Fe\n0.000000 0.000000 0.000000 O\n0.499998 0.499997 0.500000 O\n0.291054 0.291050 0.162605 O\n0.708945 0.708942 0.837393 O\n0.708945 0.708943 0.162608 O\n0.208948 0.791050 0.662604 O\n0.208949 0.791051 0.337396 O\n0.291054 0.291049 0.837395 O\n0.791055 0.208943 0.337393 O\n0.791055 0.208943 0.662607 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"K",
"Na",
"Fe",
"O"
],
"chemical_system": "Fe-K-Na-O",
"density": 2.7093013043753404,
"density_atomic": 0.058618104799604956,
"volume": 443.54896987688386,
"volume_molar": 10.273516655967672,
"formula_full": "K4 Na8 Fe4 O10",
"formula_reduced": "K2Na4Fe2O5",
"formula_anonymous": "A2B2C4D5",
"energy": -138.08813225,
"energy_per_atom": -5.311082009615385,
"energy_above_hull": null,
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"energy_uncorrected": -122.19413224999998,
"band_gap": 0.4821999999999999,
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"total_magnetization": 6e-07,
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"updated_at": "2021-11-28T01:38:00.639000Z",
"spacegroup": 136
},
{
"id": "mp-556063",
"created_at": "2022-09-04T14:47:18.248472Z",
"structure_string": "Pr1 P3 H6 O12\n1.0\n3.437145 -5.953309 0.000000\n3.437145 5.953309 0.000000\n0.000000 0.000000 6.125151\nPr P H O\n1 3 6 12\ndirect\n0.000000 0.000000 0.000000 Pr\n0.729482 0.118011 0.500000 P\n0.881989 0.611470 0.500000 P\n0.388530 0.270518 0.500000 P\n0.510598 0.567590 0.125902 H\n0.432410 0.943008 0.125902 H\n0.056992 0.489402 0.874098 H\n0.056992 0.489402 0.125902 H\n0.432410 0.943008 0.874098 H\n0.510598 0.567590 0.874098 H\n0.484772 0.098732 0.500000 O\n0.595579 0.656895 0.000000 O\n0.061316 0.404421 0.000000 O\n0.978419 0.728972 0.288137 O\n0.901268 0.386040 0.500000 O\n0.978419 0.728972 0.711863 O\n0.271028 0.249447 0.288137 O\n0.613960 0.515228 0.500000 O\n0.750553 0.021581 0.288137 O\n0.750553 0.021581 0.711863 O\n0.343105 0.938684 0.000000 O\n0.271028 0.249447 0.711863 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "H-O-P-Pr",
"density": 2.8608720376104317,
"density_atomic": 0.08776464633635447,
"volume": 250.67041136001262,
"volume_molar": 6.861693188986814,
"formula_full": "Pr1 P3 H6 O12",
"formula_reduced": "PrP3(HO2)6",
"formula_anonymous": "AB3C6D12",
"energy": -150.57138875,
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"updated_at": "2021-11-28T01:38:01.657000Z",
"spacegroup": 174
},
{
"id": "mp-728912",
"created_at": "2022-09-04T14:47:18.250321Z",
"structure_string": "Na16 Zr4 Si24 O72\n1.0\n7.612751 0.000000 0.000000\n0.000000 14.207155 0.000000\n0.000000 0.000000 14.993710\nNa Zr Si O\n16 4 24 72\ndirect\n0.023088 0.754886 0.502520 Na\n0.023088 0.245114 0.497480 Na\n0.523088 0.245114 0.002520 Na\n0.523088 0.754886 0.997480 Na\n0.472339 0.205278 0.265608 Na\n0.472339 0.794722 0.734392 Na\n0.972339 0.794722 0.765608 Na\n0.972339 0.205278 0.234392 Na\n0.412082 0.000000 0.500000 Na\n0.912082 0.000000 0.000000 Na\n0.578385 0.500000 0.500000 Na\n0.078385 0.500000 0.000000 Na\n0.507860 0.705107 0.272086 Na\n0.507860 0.294893 0.727914 Na\n0.007860 0.294893 0.772086 Na\n0.007860 0.705107 0.227914 Na\n0.502927 0.250657 0.500289 Zr\n0.502927 0.749343 0.499711 Zr\n0.002927 0.749343 0.000289 Zr\n0.002927 0.250657 0.999711 Zr\n0.249965 0.581910 0.371208 Si\n0.249965 0.418090 0.628792 Si\n0.749965 0.418090 0.871208 Si\n0.749965 0.581910 0.128792 Si\n0.805025 0.389957 0.361510 Si\n0.805025 0.610043 0.638490 Si\n0.305025 0.610043 0.861510 Si\n0.305025 0.389957 0.138490 Si\n0.218998 0.365498 0.346100 Si\n0.218998 0.634502 0.653900 Si\n0.718998 0.634502 0.846100 Si\n0.718998 0.365498 0.153900 Si\n0.784164 0.865317 0.345629 Si\n0.784164 0.134683 0.654371 Si\n0.284164 0.134683 0.845629 Si\n0.284164 0.865317 0.154371 Si\n0.198876 0.888979 0.360209 Si\n0.198876 0.111021 0.639791 Si\n0.698876 0.111021 0.860209 Si\n0.698876 0.888979 0.139791 Si\n0.738959 0.082652 0.366293 Si\n0.738959 0.917348 0.633707 Si\n0.238959 0.917348 0.866293 Si\n0.238959 0.082652 0.133707 Si\n0.788267 0.504201 0.372634 O\n0.788267 0.495799 0.627366 O\n0.288267 0.495799 0.872634 O\n0.288267 0.504201 0.127366 O\n0.288404 0.468104 0.379078 O\n0.288404 0.531896 0.620922 O\n0.788404 0.531896 0.879078 O\n0.788404 0.468104 0.120922 O\n0.993420 0.850885 0.369115 O\n0.993420 0.149115 0.630885 O\n0.493420 0.149115 0.869115 O\n0.493420 0.850885 0.130885 O\n0.009629 0.350864 0.369274 O\n0.009629 0.649136 0.630726 O\n0.509629 0.649136 0.869274 O\n0.509629 0.350864 0.130726 O\n0.736739 0.352097 0.262437 O\n0.736739 0.647903 0.737563 O\n0.236739 0.647903 0.762437 O\n0.236739 0.352097 0.237563 O\n0.269133 0.849318 0.262857 O\n0.269133 0.150682 0.737143 O\n0.769133 0.150682 0.762857 O\n0.769133 0.849318 0.237143 O\n0.234027 0.115617 0.237810 O\n0.234027 0.884383 0.762190 O\n0.734027 0.884383 0.737810 O\n0.734027 0.115617 0.262190 O\n0.326627 0.283347 0.395659 O\n0.326627 0.716653 0.604341 O\n0.826627 0.716653 0.895659 O\n0.826627 0.283347 0.104341 O\n0.691092 0.336642 0.437856 O\n0.691092 0.663358 0.562144 O\n0.191092 0.663358 0.937856 O\n0.191092 0.336642 0.062144 O\n0.671616 0.784606 0.394882 O\n0.671616 0.215394 0.605118 O\n0.171616 0.215394 0.894882 O\n0.171616 0.784606 0.105118 O\n0.306664 0.836344 0.439474 O\n0.306664 0.163656 0.560526 O\n0.806664 0.163656 0.939474 O\n0.806664 0.836344 0.060526 O\n0.714175 0.968445 0.375902 O\n0.714175 0.031555 0.624098 O\n0.214175 0.031555 0.875902 O\n0.214175 0.968445 0.124098 O\n0.220089 0.002944 0.370717 O\n0.220089 0.997056 0.629283 O\n0.720089 0.997056 0.870717 O\n0.720089 0.002944 0.129283 O\n0.238543 0.616733 0.268174 O\n0.238543 0.383267 0.731826 O\n0.738543 0.383267 0.768174 O\n0.738543 0.616733 0.231826 O\n0.410002 0.633284 0.425603 O\n0.410002 0.366716 0.574397 O\n0.910002 0.366716 0.925603 O\n0.910002 0.633284 0.074397 O\n0.062319 0.617296 0.413035 O\n0.062319 0.382704 0.586965 O\n0.562319 0.382704 0.913035 O\n0.562319 0.617296 0.086965 O\n0.583447 0.131279 0.425893 O\n0.583447 0.868721 0.574107 O\n0.083447 0.868721 0.925893 O\n0.083447 0.131279 0.074107 O\n0.920974 0.124919 0.408512 O\n0.920974 0.875081 0.591488 O\n0.420974 0.875081 0.908512 O\n0.420974 0.124919 0.091488 O\n",
"nsites": 116,
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"elements": [
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"O"
],
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"density": 2.6200983500185786,
"density_atomic": 0.07153196228230597,
"volume": 1621.6527031957792,
"volume_molar": 8.418811071103004,
"formula_full": "Na16 Zr4 Si24 O72",
"formula_reduced": "Na4Zr(SiO3)6",
"formula_anonymous": "AB4C6D18",
"energy": -854.2500369300001,
"energy_per_atom": -7.364224456293104,
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"updated_at": "2021-11-28T01:38:04.174000Z",
"spacegroup": 30
},
{
"id": "mp-1206528",
"created_at": "2022-09-04T14:47:18.256587Z",
"structure_string": "Cs2 Mn1 F4\n1.0\n-2.209072 2.209072 7.454743\n2.209072 -2.209072 7.454743\n2.209072 2.209072 -7.454743\nCs Mn F\n2 1 4\ndirect\n0.352251 0.352251 0.000000 Cs\n0.647749 0.647749 0.000000 Cs\n0.000000 0.000000 0.000000 Mn\n0.143113 0.143113 0.000000 F\n0.856887 0.856887 0.000000 F\n0.500000 0.000000 0.500000 F\n0.000000 0.500000 0.500000 F\n",
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],
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"formula_full": "Cs2 Mn1 F4",
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"formula_anonymous": "AB2C4",
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{
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