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{
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"results": [
{
"id": "mp-753967",
"created_at": "2022-09-04T14:45:23.040740Z",
"structure_string": "Li2 Mn3 Ga1 O8\n1.0\n-0.025453 4.177429 4.177866\n4.178026 -0.025496 4.177912\n4.177992 4.177441 -0.025465\nLi Mn Ga O\n2 3 1 8\ndirect\n0.121614 0.121600 0.121625 Li\n0.878387 0.878393 0.878383 Li\n0.500005 0.999996 0.500000 Mn\n0.500008 0.500001 0.999998 Mn\n0.000009 0.500003 0.499999 Mn\n0.499996 0.500004 0.500002 Ga\n0.260681 0.260589 0.260651 O\n0.708002 0.260323 0.260367 O\n0.260322 0.708028 0.260367 O\n0.260362 0.260321 0.708016 O\n0.739683 0.291971 0.739622 O\n0.739644 0.739680 0.291977 O\n0.291983 0.739670 0.739629 O\n0.739304 0.739422 0.739363 O\n",
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"elements": [
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],
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"density": 4.247130801660232,
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"volume": 147.170110289851,
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"formula_full": "Li2 Mn3 Ga1 O8",
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"spacegroup": 166
},
{
"id": "mp-1293179",
"created_at": "2022-09-04T14:40:24.562340Z",
"structure_string": "Li8 Co6 Ni2 O16\n1.0\n-5.821997 0.006037 -0.000007\n-2.908835 -1.681748 -9.662867\n-2.906033 -5.092147 0.006670\nLi Co Ni O\n8 6 2 16\ndirect\n0.752412 0.749398 0.747074 Li\n0.247624 0.250725 0.252806 Li\n0.245215 0.750779 0.253333 Li\n0.755094 0.249225 0.746727 Li\n0.250157 0.755779 0.746042 Li\n0.750131 0.244261 0.253542 Li\n0.751353 0.750643 0.251858 Li\n0.248398 0.249353 0.748273 Li\n0.499950 0.500042 0.999923 Co\n0.000014 0.000052 0.499981 Co\n0.999815 0.500019 0.499985 Co\n0.500047 0.000057 0.999975 Co\n0.500028 0.000064 0.500006 Co\n0.999935 0.500029 0.000031 Co\n0.499711 0.499707 0.500295 Ni\n0.000409 0.999699 0.000140 Ni\n0.119976 0.613532 0.146715 O\n0.628490 0.120104 0.626066 O\n0.371568 0.880028 0.373903 O\n0.879916 0.386528 0.853283 O\n0.873948 0.883706 0.861003 O\n0.347975 0.389855 0.377247 O\n0.115503 0.610084 0.621730 O\n0.619649 0.115844 0.119731 O\n0.637483 0.609063 0.116455 O\n0.144103 0.113918 0.612998 O\n0.855936 0.886120 0.387088 O\n0.362315 0.390926 0.883662 O\n0.380560 0.884178 0.880257 O\n0.884353 0.389945 0.378256 O\n0.651792 0.610053 0.622677 O\n0.126152 0.116281 0.138943 O\n",
"nsites": 32,
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"elements": [
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"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.532116076723015,
"density_atomic": 0.11161309052519913,
"volume": 286.7047211883743,
"volume_molar": 5.395550586102952,
"formula_full": "Li8 Co6 Ni2 O16",
"formula_reduced": "Li4Co3NiO8",
"formula_anonymous": "AB3C4D8",
"energy": -200.86423465,
"energy_per_atom": -6.2770073328125,
"energy_above_hull": null,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:55.539000Z",
"spacegroup": 2
},
{
"id": "mp-567650",
"created_at": "2022-09-04T14:45:38.931552Z",
"structure_string": "Mn2 Fe1 C6 N6\n1.0\n3.018329 -5.227900 0.000000\n3.018329 5.227900 0.000000\n0.000000 0.000000 6.428026\nMn Fe C N\n2 1 6 6\ndirect\n0.333333 0.666667 0.500000 Mn\n0.666667 0.333333 0.500000 Mn\n0.000000 0.000000 0.000000 Fe\n0.000000 0.757258 0.821097 C\n0.242742 0.000000 0.178903 C\n0.000000 0.242742 0.178903 C\n0.242742 0.242742 0.821097 C\n0.757258 0.757258 0.178903 C\n0.757258 0.000000 0.821097 C\n0.617617 0.000000 0.690939 N\n0.000000 0.382383 0.309061 N\n0.617617 0.617617 0.309061 N\n0.000000 0.617617 0.690939 N\n0.382383 0.000000 0.309061 N\n0.382383 0.382383 0.690939 N\n",
"nsites": 15,
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"elements": [
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"Fe",
"C",
"N"
],
"chemical_system": "C-Fe-Mn-N",
"density": 2.634317203603146,
"density_atomic": 0.07394176116411752,
"volume": 202.8623576696629,
"volume_molar": 8.144437818614504,
"formula_full": "Mn2 Fe1 C6 N6",
"formula_reduced": "Mn2Fe(CN)6",
"formula_anonymous": "AB2C6D6",
"energy": -131.90645385,
"energy_per_atom": -8.79376359,
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"updated_at": "2021-11-28T01:37:06.813000Z",
"spacegroup": 162
},
{
"id": "mp-774864",
"created_at": "2022-09-04T14:44:06.319894Z",
"structure_string": "Li4 Cr3 Ni3 Sn2 O16\n1.0\n2.956458 5.109876 0.000000\n-2.956458 5.109876 0.000000\n0.000000 0.135085 9.639172\nLi Cr Ni Sn O\n4 3 3 2 16\ndirect\n0.333822 0.333822 0.890783 Li\n0.000901 0.000901 0.993985 Li\n0.002180 0.002180 0.495367 Li\n0.665502 0.665502 0.394833 Li\n0.165673 0.657702 0.216890 Cr\n0.657702 0.165673 0.216890 Cr\n0.829065 0.829065 0.718534 Cr\n0.168865 0.168865 0.212518 Ni\n0.339334 0.831232 0.713699 Ni\n0.831232 0.339334 0.713699 Ni\n0.333161 0.333161 0.495598 Sn\n0.662678 0.662678 0.992166 Sn\n0.152531 0.681123 0.599598 O\n0.483321 0.483321 0.337852 O\n0.349046 0.349046 0.106913 O\n0.989738 0.989738 0.306897 O\n0.993327 0.993327 0.805471 O\n0.681123 0.152531 0.599598 O\n0.033838 0.493879 0.336872 O\n0.493879 0.033838 0.336872 O\n0.837407 0.837407 0.100647 O\n0.158248 0.158248 0.601210 O\n0.524876 0.968139 0.839404 O\n0.968139 0.524876 0.839404 O\n0.676736 0.676736 0.608415 O\n0.316006 0.832555 0.100075 O\n0.517475 0.517475 0.833574 O\n0.832555 0.316006 0.100075 O\n",
"nsites": 28,
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"elements": [
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"Cr",
"Ni",
"Sn",
"O"
],
"chemical_system": "Cr-Li-Ni-O-Sn",
"density": 4.86485589213712,
"density_atomic": 0.09614046775558349,
"volume": 291.2405218495919,
"volume_molar": 6.263897919978922,
"formula_full": "Li4 Cr3 Ni3 Sn2 O16",
"formula_reduced": "Li4Cr3Ni3(SnO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -193.76731705,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:30.076000Z",
"spacegroup": 8
},
{
"id": "mp-1444570",
"created_at": "2022-09-04T14:43:07.692261Z",
"structure_string": "Mg2 Fe2 F10\n1.0\n3.099795 4.303780 0.000000\n-3.099795 4.303780 0.000000\n0.000000 3.377208 6.764320\nMg Fe F\n2 2 10\ndirect\n0.525255 0.474745 0.750000 Mg\n0.474745 0.525255 0.250000 Mg\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.123857 0.876143 0.250000 F\n0.876143 0.123857 0.750000 F\n0.721581 0.784086 0.133847 F\n0.215914 0.278419 0.366153 F\n0.682109 0.286713 0.449824 F\n0.713287 0.317891 0.050176 F\n0.317891 0.713287 0.550176 F\n0.286713 0.682109 0.949824 F\n0.784086 0.721581 0.633847 F\n0.278419 0.215914 0.866153 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Fe",
"F"
],
"chemical_system": "F-Fe-Mg",
"density": 3.222791880748198,
"density_atomic": 0.07756947622968133,
"volume": 180.48336382401683,
"volume_molar": 7.763544441332296,
"formula_full": "Mg2 Fe2 F10",
"formula_reduced": "MgFeF5",
"formula_anonymous": "ABC5",
"energy": -82.75361496000001,
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"updated_at": "2021-11-28T01:36:01.043000Z",
"spacegroup": 15
},
{
"id": "mp-26811",
"created_at": "2022-09-04T14:40:54.830558Z",
"structure_string": "Li2 Fe2 P8 O24\n1.0\n13.718215 0.000000 0.000000\n0.000000 5.242604 0.000000\n0.000000 1.043524 7.279091\nLi Fe P O\n2 2 8 24\ndirect\n0.507839 0.362181 0.113792 Li\n0.007839 0.637819 0.886208 Li\n0.234995 0.506716 0.496009 Fe\n0.734995 0.493284 0.503991 Fe\n0.175822 0.856481 0.103901 P\n0.597066 0.977942 0.556332 P\n0.874713 0.006783 0.446124 P\n0.097066 0.022058 0.443668 P\n0.675822 0.143519 0.896099 P\n0.374713 0.993217 0.553876 P\n0.819342 0.780373 0.115785 P\n0.319342 0.219627 0.884215 P\n0.217159 0.626981 0.227780 O\n0.360958 0.995869 0.769810 O\n0.860958 0.004131 0.230190 O\n0.266307 0.046979 0.052097 O\n0.109378 0.027139 0.226225 O\n0.486918 0.074246 0.516887 O\n0.617663 0.184977 0.059044 O\n0.657609 0.190311 0.452096 O\n0.318109 0.209531 0.443466 O\n0.860229 0.275742 0.489510 O\n0.108501 0.290618 0.489398 O\n0.717159 0.373019 0.772220 O\n0.244697 0.376459 0.765044 O\n0.401849 0.352416 0.961329 O\n0.609378 0.972861 0.773775 O\n0.744697 0.623541 0.234956 O\n0.901849 0.647584 0.038671 O\n0.608501 0.709382 0.510602 O\n0.360229 0.724258 0.510490 O\n0.818109 0.790469 0.556534 O\n0.157609 0.809689 0.547904 O\n0.117663 0.815023 0.940956 O\n0.986918 0.925754 0.483113 O\n0.766307 0.953021 0.947903 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.4022743136448024,
"density_atomic": 0.0687670972161285,
"volume": 523.5061745714727,
"volume_molar": 8.75729964444039,
"formula_full": "Li2 Fe2 P8 O24",
"formula_reduced": "LiFe(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -273.23894373,
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"spacegroup": 4
},
{
"id": "mp-1175799",
"created_at": "2022-09-04T14:40:19.349877Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.944283 0.000000 0.000000\n-0.057570 9.991863 0.000000\n-1.460466 -2.996556 9.833293\nLi Mn Co O\n9 2 5 16\ndirect\n0.561966 0.296666 0.624197 Li\n0.042661 0.832349 0.617999 Li\n0.957339 0.167651 0.382001 Li\n0.438034 0.703334 0.375803 Li\n0.311728 0.050373 0.121990 Li\n0.810546 0.563323 0.121777 Li\n0.688272 0.949627 0.878010 Li\n0.189454 0.436677 0.878223 Li\n0.500000 0.000000 0.500000 Li\n0.616261 0.624962 0.748744 Mn\n0.383739 0.375038 0.251256 Mn\n0.109369 0.113466 0.732380 Co\n0.000000 0.500000 0.500000 Co\n0.890631 0.886534 0.267620 Co\n0.745526 0.245720 0.985408 Co\n0.254474 0.754280 0.014592 Co\n0.082430 0.488316 0.685167 O\n0.587761 0.974237 0.693452 O\n0.470194 0.366709 0.440249 O\n0.963778 0.839118 0.424713 O\n0.855796 0.242888 0.196482 O\n0.339741 0.716736 0.177695 O\n0.219436 0.104685 0.940487 O\n0.706097 0.600783 0.925573 O\n0.036222 0.160882 0.575287 O\n0.529806 0.633291 0.559751 O\n0.412239 0.025763 0.306548 O\n0.917570 0.511684 0.314833 O\n0.780564 0.895315 0.059513 O\n0.293903 0.399217 0.074427 O\n0.144204 0.757112 0.803518 O\n0.660259 0.283264 0.822305 O\n",
"nsites": 32,
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"elements": [
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"Mn",
"Co",
"O"
],
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"density": 4.150145020392957,
"density_atomic": 0.11061778967037161,
"volume": 289.2843917362329,
"volume_molar": 5.444097895958048,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.02018684,
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"updated_at": "2021-11-28T01:34:50.730000Z",
"spacegroup": 2
},
{
"id": "mp-859124",
"created_at": "2022-09-04T14:40:08.627350Z",
"structure_string": "Li10 Fe2 P8 O28\n1.0\n7.012112 0.000000 0.000000\n2.973502 8.193612 0.000000\n1.699702 1.172966 8.963656\nLi Fe P O\n10 2 8 28\ndirect\n0.309016 0.179654 0.270225 Li\n0.260732 0.254523 0.579194 Li\n0.759847 0.270442 0.104365 Li\n0.048383 0.518883 0.143858 Li\n0.421689 0.486525 0.346148 Li\n0.578311 0.513475 0.653852 Li\n0.951617 0.481117 0.856142 Li\n0.240153 0.729558 0.895635 Li\n0.739268 0.745477 0.420806 Li\n0.690984 0.820346 0.729775 Li\n0.859996 0.139972 0.756802 Fe\n0.140004 0.860028 0.243198 Fe\n0.174331 0.109358 0.971543 P\n0.706678 0.099378 0.450010 P\n0.406177 0.341187 0.948968 P\n0.870626 0.376829 0.431406 P\n0.129374 0.623171 0.568594 P\n0.593823 0.658813 0.051032 P\n0.293322 0.900622 0.549990 P\n0.825669 0.890642 0.028457 P\n0.173715 0.051390 0.629673 O\n0.116831 0.114554 0.142223 O\n0.766706 0.063660 0.058870 O\n0.725397 0.066457 0.619241 O\n0.006130 0.233242 0.878840 O\n0.485393 0.180701 0.420914 O\n0.366371 0.176161 0.917419 O\n0.077702 0.376618 0.345468 O\n0.441353 0.321220 0.111200 O\n0.820204 0.233199 0.371072 O\n0.596985 0.336899 0.832753 O\n0.874420 0.329485 0.601561 O\n0.215173 0.490799 0.919929 O\n0.308231 0.464954 0.591872 O\n0.691769 0.535046 0.408128 O\n0.784827 0.509201 0.080071 O\n0.125580 0.670515 0.398439 O\n0.403015 0.663101 0.167247 O\n0.179796 0.766801 0.628928 O\n0.558647 0.678780 0.888800 O\n0.922298 0.623382 0.654532 O\n0.633629 0.823839 0.082581 O\n0.514607 0.819299 0.579086 O\n0.993870 0.766758 0.121160 O\n0.274603 0.933543 0.380759 O\n0.233294 0.936340 0.941130 O\n0.883169 0.885446 0.857777 O\n0.826285 0.948610 0.370327 O\n",
"nsites": 48,
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"elements": [
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"O"
],
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"density": 2.8273301341062393,
"density_atomic": 0.0932034133157307,
"volume": 515.0025979992586,
"volume_molar": 6.461287785244228,
"formula_full": "Li10 Fe2 P8 O28",
"formula_reduced": "Li5Fe(P2O7)2",
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"spacegroup": 2
},
{
"id": "mp-1174421",
"created_at": "2022-09-04T14:40:24.447772Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n5.116248 0.000000 0.000000\n1.722989 4.850034 0.000000\n2.399750 0.160045 10.154137\nLi Mn Co O\n8 2 4 14\ndirect\n0.000000 0.500000 0.500000 Li\n0.566586 0.497535 0.360485 Li\n0.136789 0.503925 0.216455 Li\n0.717326 0.499272 0.069318 Li\n0.282674 0.500728 0.930682 Li\n0.863211 0.496075 0.783545 Li\n0.433414 0.502465 0.639515 Li\n0.500000 0.000000 0.500000 Li\n0.933849 0.993123 0.640040 Mn\n0.066151 0.006877 0.359960 Mn\n0.634728 0.003890 0.222567 Co\n0.212873 0.005044 0.069566 Co\n0.787127 0.994956 0.930434 Co\n0.365272 0.996110 0.777433 Co\n0.693602 0.770387 0.646123 O\n0.218952 0.774113 0.500364 O\n0.826686 0.781783 0.348556 O\n0.365232 0.780353 0.222608 O\n0.957450 0.771600 0.067333 O\n0.524035 0.774153 0.927736 O\n0.102174 0.765290 0.778474 O\n0.306398 0.229613 0.353877 O\n0.897826 0.234710 0.221526 O\n0.475965 0.225847 0.072264 O\n0.042550 0.228400 0.932667 O\n0.634768 0.219647 0.777392 O\n0.173314 0.218217 0.651444 O\n0.781048 0.225887 0.499636 O\n",
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"elements": [
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],
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"volume": 251.9645194590096,
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"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -183.4893378,
"energy_per_atom": -6.5531906357142855,
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"updated_at": "2021-11-28T01:34:47.561000Z",
"spacegroup": 2
},
{
"id": "mp-1213063",
"created_at": "2022-09-04T14:41:25.991458Z",
"structure_string": "Cs2 Tb2 Mn2 Se6\n1.0\n2.132986 -8.106335 0.000000\n2.132986 8.106335 0.000000\n0.000000 0.000000 11.107397\nCs Tb Mn Se\n2 2 2 6\ndirect\n0.257164 0.742836 0.250000 Cs\n0.742836 0.257164 0.750000 Cs\n0.000000 0.000000 0.000000 Tb\n0.000000 0.000000 0.500000 Tb\n0.538233 0.461767 0.250000 Mn\n0.461767 0.538233 0.750000 Mn\n0.616535 0.383465 0.058444 Se\n0.383465 0.616535 0.941556 Se\n0.383465 0.616535 0.558444 Se\n0.616535 0.383465 0.441556 Se\n0.945845 0.054155 0.250000 Se\n0.054155 0.945845 0.750000 Se\n",
"nsites": 12,
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"elements": [
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"Mn",
"Se"
],
"chemical_system": "Cs-Mn-Se-Tb",
"density": 5.046332730575608,
"density_atomic": 0.031241106220532316,
"volume": 384.10931787406895,
"volume_molar": 19.27633649554356,
"formula_full": "Cs2 Tb2 Mn2 Se6",
"formula_reduced": "CsTbMnSe3",
"formula_anonymous": "ABCD3",
"energy": -69.20037282,
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"updated_at": "2021-11-28T01:35:20.040000Z",
"spacegroup": 63
},
{
"id": "mp-1211175",
"created_at": "2022-09-04T14:41:06.824674Z",
"structure_string": "Mg2 Si6 H2 O24\n1.0\n0.000000 -6.873925 0.000000\n-7.168034 0.000000 4.569296\n0.663166 0.000000 -11.290125\nMg Si H O\n2 6 2 24\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.750000 0.826417 0.706843 Si\n0.250000 0.173583 0.293157 Si\n0.750000 0.680368 0.255634 Si\n0.250000 0.319632 0.744366 Si\n0.750000 0.651971 0.973595 Si\n0.250000 0.348029 0.026405 Si\n0.750000 0.083638 0.359826 H\n0.250000 0.916362 0.640174 H\n0.915445 0.876595 0.341263 O\n0.084555 0.123405 0.658737 O\n0.415445 0.123405 0.658737 O\n0.584555 0.876595 0.341263 O\n0.946490 0.772321 0.998248 O\n0.053510 0.227679 0.001752 O\n0.446490 0.227679 0.001752 O\n0.553510 0.772321 0.998248 O\n0.967951 0.728360 0.655081 O\n0.032049 0.271640 0.344919 O\n0.467951 0.271640 0.344919 O\n0.532049 0.728360 0.655081 O\n0.750000 0.953715 0.883871 O\n0.250000 0.046285 0.116129 O\n0.750000 0.911846 0.607934 O\n0.250000 0.088154 0.392066 O\n0.750000 0.583351 0.083743 O\n0.250000 0.416649 0.916257 O\n0.750000 0.540223 0.304631 O\n0.250000 0.459777 0.695369 O\n0.750000 0.465945 0.799888 O\n0.250000 0.534055 0.200112 O\n0.750000 0.015290 0.409230 O\n0.250000 0.984710 0.590770 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
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"H",
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],
"chemical_system": "H-Mg-O-Si",
"density": 1.8703637747024833,
"density_atomic": 0.06349637698952217,
"volume": 535.463621894687,
"volume_molar": 9.484227361497714,
"formula_full": "Mg2 Si6 H2 O24",
"formula_reduced": "MgSi3HO12",
"formula_anonymous": "ABC3D12",
"energy": -214.91070306,
"energy_per_atom": -6.320903031176471,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:11.763000Z",
"spacegroup": 11
},
{
"id": "mp-1105291",
"created_at": "2022-09-04T14:42:42.618114Z",
"structure_string": "Li4 Mn2 Sn2 S8\n1.0\n6.877299 0.000000 0.000000\n0.000000 6.484994 0.000000\n0.000000 6.442256 8.050245\nLi Mn Sn S\n4 2 2 8\ndirect\n0.338262 0.160999 0.231249 Li\n0.661738 0.160999 0.731249 Li\n0.831328 0.919746 0.475446 Li\n0.168672 0.919746 0.975446 Li\n0.171143 0.419633 0.473504 Mn\n0.828857 0.419633 0.973504 Mn\n0.671693 0.664826 0.228339 Sn\n0.328307 0.664826 0.728339 Sn\n0.337700 0.544241 0.228045 S\n0.662300 0.544241 0.728045 S\n0.838735 0.298864 0.475548 S\n0.161265 0.298864 0.975548 S\n0.832779 0.782070 0.980646 S\n0.167221 0.782070 0.480646 S\n0.676078 0.044550 0.222324 S\n0.323922 0.044550 0.722324 S\n",
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"elements": [
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"S"
],
"chemical_system": "Li-Mn-S-Sn",
"density": 2.9210631467777346,
"density_atomic": 0.044563921436657446,
"volume": 359.03483096168236,
"volume_molar": 13.513489311212858,
"formula_full": "Li4 Mn2 Sn2 S8",
"formula_reduced": "Li2MnSnS4",
"formula_anonymous": "ABC2D4",
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"updated_at": "2021-11-28T01:35:55.379000Z",
"spacegroup": 7
}
]
}