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{
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{
"id": "mp-1235327",
"created_at": "2022-09-04T14:42:43.052877Z",
"structure_string": "Li1 In4 Hg2 O8\n1.0\n-0.000973 4.656164 4.656614\n4.862524 -0.206886 4.862524\n4.656614 4.656164 -0.000973\nLi In Hg O\n1 4 2 8\ndirect\n0.001033 0.500001 0.001033 Li\n0.500086 0.500001 0.000075 In\n0.499970 0.000038 0.499970 In\n0.000075 0.500001 0.500086 In\n0.499954 0.500034 0.499954 In\n0.146245 0.060524 0.146245 Hg\n0.853398 0.939453 0.853398 Hg\n0.258210 0.271349 0.258210 O\n0.712039 0.271016 0.258548 O\n0.741710 0.728754 0.287845 O\n0.727111 0.318722 0.727111 O\n0.272930 0.681253 0.272930 O\n0.258548 0.271016 0.712039 O\n0.287845 0.728754 0.741710 O\n0.741472 0.729084 0.741472 O\n",
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"elements": [
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"formula_full": "Li1 In4 Hg2 O8",
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"updated_at": "2021-11-28T01:36:01.340000Z",
"spacegroup": 166
},
{
"id": "mp-757169",
"created_at": "2022-09-04T14:42:43.063361Z",
"structure_string": "Li4 Mn2 Si4 O12\n1.0\n4.835558 5.307483 0.000000\n-4.835558 5.307483 0.000000\n0.000000 2.298861 4.897335\nLi Mn Si O\n4 2 4 12\ndirect\n0.845488 0.485485 0.109854 Li\n0.804250 0.195750 0.000000 Li\n0.514515 0.154512 0.890146 Li\n0.212223 0.787777 0.500000 Li\n0.896220 0.103780 0.500000 Mn\n0.130300 0.869700 0.000000 Mn\n0.792094 0.618072 0.551872 Si\n0.611651 0.791703 0.051344 Si\n0.381928 0.207906 0.448128 Si\n0.208297 0.388349 0.948656 Si\n0.962147 0.789473 0.410818 O\n0.850307 0.388312 0.616102 O\n0.760636 0.978721 0.909303 O\n0.661581 0.651630 0.331492 O\n0.611688 0.149693 0.383898 O\n0.664480 0.644742 0.855111 O\n0.348370 0.338419 0.668508 O\n0.389384 0.871973 0.108113 O\n0.355258 0.335520 0.144889 O\n0.210527 0.037853 0.589182 O\n0.128027 0.610616 0.891887 O\n0.021279 0.239364 0.090697 O\n",
"nsites": 22,
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"elements": [
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"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.9195887187155845,
"density_atomic": 0.08751805630694653,
"volume": 251.37669788781406,
"volume_molar": 6.881026629383687,
"formula_full": "Li4 Mn2 Si4 O12",
"formula_reduced": "Li2Mn(SiO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -167.80760575000002,
"energy_per_atom": -7.627618443181819,
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"is_magnetic": true,
"total_magnetization": 9.9991839,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.272000Z",
"spacegroup": 5
},
{
"id": "mp-557510",
"created_at": "2022-09-04T14:42:43.123380Z",
"structure_string": "Cu3 Te1 S3 Cl1\n1.0\n4.039986 -3.705189 0.000000\n4.039986 3.705189 0.000000\n0.641849 0.000000 5.444074\nCu Te S Cl\n3 1 3 1\ndirect\n0.229244 0.229244 0.804022 Cu\n0.229244 0.804022 0.229244 Cu\n0.804022 0.229244 0.229244 Cu\n0.747591 0.747591 0.747591 Te\n0.528203 0.028585 0.028585 S\n0.028585 0.528203 0.028585 S\n0.028585 0.028585 0.528203 S\n0.431857 0.431857 0.431857 Cl\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Cu",
"Te",
"S",
"Cl"
],
"chemical_system": "Cl-Cu-S-Te",
"density": 4.583606581678579,
"density_atomic": 0.04908465528221796,
"volume": 162.98372585084005,
"volume_molar": 12.268886733287617,
"formula_full": "Cu3 Te1 S3 Cl1",
"formula_reduced": "Cu3TeS3Cl",
"formula_anonymous": "ABC3D3",
"energy": -33.53412106,
"energy_per_atom": -4.1917651325,
"energy_above_hull": null,
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"energy_uncorrected": -31.41112106,
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"updated_at": "2021-11-28T01:36:00.604000Z",
"spacegroup": 160
},
{
"id": "mp-1176169",
"created_at": "2022-09-04T14:42:43.132466Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.961886 0.000000 0.000000\n1.458782 6.357591 0.000000\n0.636396 0.374904 15.455456\nLi Mn Co O\n9 2 5 16\ndirect\n0.936108 0.124895 0.811739 Li\n0.186058 0.625210 0.561329 Li\n0.443441 0.126398 0.314442 Li\n0.559082 0.875601 0.686876 Li\n0.803207 0.383481 0.437824 Li\n0.070663 0.860347 0.189002 Li\n0.701310 0.621428 0.069676 Li\n0.303699 0.379079 0.933674 Li\n0.731990 0.510558 0.246578 Li\n0.005074 0.998912 0.000598 Mn\n0.376900 0.259082 0.129842 Mn\n0.245008 0.493763 0.749171 Co\n0.503768 0.999631 0.498450 Co\n0.877748 0.242753 0.625064 Co\n0.125871 0.742252 0.370281 Co\n0.627275 0.751924 0.872959 Co\n0.438954 0.058975 0.911418 O\n0.707397 0.545875 0.659796 O\n0.986895 0.038859 0.407023 O\n0.081970 0.803305 0.786665 O\n0.361235 0.293644 0.532922 O\n0.559153 0.812239 0.289471 O\n0.226426 0.541207 0.152889 O\n0.873232 0.296793 0.042057 O\n0.390348 0.192922 0.713862 O\n0.681451 0.707597 0.465910 O\n0.891830 0.196101 0.208482 O\n0.026308 0.949241 0.590688 O\n0.263179 0.471874 0.350405 O\n0.563838 0.952762 0.091468 O\n0.167873 0.697873 0.961539 O\n0.782713 0.445420 0.837897 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.125204924542954,
"density_atomic": 0.10995303741146542,
"volume": 291.033342537413,
"volume_molar": 5.477011733167489,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.15539383,
"energy_per_atom": -6.5048560571875,
"energy_above_hull": null,
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"energy_uncorrected": -185.63739383,
"band_gap": 0.0436,
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"is_magnetic": true,
"total_magnetization": 9.9996107,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.767000Z",
"spacegroup": 1
},
{
"id": "mp-1208599",
"created_at": "2022-09-04T14:42:43.283402Z",
"structure_string": "Sr2 Li2 Ti2 F12\n1.0\n2.665048 -4.615998 0.000000\n2.665048 4.615998 0.000000\n0.000000 0.000000 10.533662\nSr Li Ti F\n2 2 2 12\ndirect\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.333333 0.666667 0.750000 Li\n0.666667 0.333333 0.250000 Li\n0.666667 0.333333 0.750000 Ti\n0.333333 0.666667 0.250000 Ti\n0.642797 0.012394 0.643739 F\n0.357203 0.987606 0.356261 F\n0.987606 0.630403 0.643739 F\n0.642797 0.630403 0.856261 F\n0.012394 0.369597 0.356261 F\n0.357203 0.369597 0.143739 F\n0.369597 0.357203 0.643739 F\n0.987606 0.357203 0.856261 F\n0.630403 0.642797 0.356261 F\n0.012394 0.642797 0.143739 F\n0.369597 0.012394 0.856261 F\n0.630403 0.987606 0.143739 F\n",
"nsites": 18,
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"elements": [
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"Li",
"Ti",
"F"
],
"chemical_system": "F-Li-Sr-Ti",
"density": 3.285854205255219,
"density_atomic": 0.06945323564708573,
"volume": 259.16719116534466,
"volume_molar": 8.670785030952969,
"formula_full": "Sr2 Li2 Ti2 F12",
"formula_reduced": "SrLiTiF6",
"formula_anonymous": "ABCD6",
"energy": -113.02930525,
"energy_per_atom": -6.279405847222222,
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"updated_at": "2021-11-28T01:35:51.168000Z",
"spacegroup": 163
},
{
"id": "mp-1522773",
"created_at": "2022-09-04T14:42:43.982482Z",
"structure_string": "K1 Ce1 Nb2 O6\n1.0\n-0.000000 -4.051466 -4.051466\n4.051466 -0.000000 -4.051466\n4.051466 -4.051466 0.000000\nK Ce Nb O\n1 1 2 6\ndirect\n0.000000 0.000000 -0.000000 K\n0.500000 0.500000 0.500000 Ce\n0.250000 0.250000 0.250000 Nb\n0.750000 0.750000 0.750000 Nb\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 -0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 -0.000000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 10,
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"elements": [
"K",
"Ce",
"Nb",
"O"
],
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"density": 5.7557978370936125,
"density_atomic": 0.07518538161389837,
"volume": 133.00457862079207,
"volume_molar": 8.009722941788967,
"formula_full": "K1 Ce1 Nb2 O6",
"formula_reduced": "KCeNb2O6",
"formula_anonymous": "ABC2D6",
"energy": -86.81429664,
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"updated_at": "2021-11-28T01:35:50.709000Z",
"spacegroup": 225
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{
"id": "mp-863831",
"created_at": "2022-09-04T14:42:43.250175Z",
"structure_string": "K4 V8 Zn10 O40\n1.0\n6.058331 0.000000 0.000000\n0.000000 10.198899 0.000000\n0.000000 0.000000 14.670530\nK V Zn O\n4 8 10 40\ndirect\n0.000000 0.828611 0.249703 K\n0.000000 0.171389 0.750297 K\n0.500000 0.671389 0.749703 K\n0.500000 0.328611 0.250297 K\n0.000000 0.498597 0.368253 V\n0.000000 0.501403 0.631747 V\n0.500000 0.001403 0.868253 V\n0.500000 0.998597 0.131747 V\n0.500000 0.001746 0.376556 V\n0.500000 0.998254 0.623444 V\n0.000000 0.498254 0.876556 V\n0.000000 0.501746 0.123444 V\n0.751992 0.735100 0.504385 Zn\n0.751992 0.264900 0.495615 Zn\n0.748008 0.764900 0.004385 Zn\n0.748008 0.235100 0.995615 Zn\n0.248008 0.264900 0.495615 Zn\n0.248008 0.735100 0.504385 Zn\n0.251992 0.235100 0.995615 Zn\n0.251992 0.764900 0.004385 Zn\n0.000000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.656817 0.417719 O\n0.000000 0.343183 0.582281 O\n0.500000 0.843183 0.917719 O\n0.500000 0.156817 0.082281 O\n0.229803 0.413932 0.400096 O\n0.229803 0.586068 0.599904 O\n0.270197 0.086068 0.900096 O\n0.270197 0.913932 0.099904 O\n0.770197 0.586068 0.599904 O\n0.770197 0.413932 0.400096 O\n0.729803 0.913932 0.099904 O\n0.729803 0.086068 0.900096 O\n0.500000 0.673598 0.432019 O\n0.500000 0.326402 0.567981 O\n0.000000 0.826402 0.932019 O\n0.000000 0.173598 0.067981 O\n0.000000 0.516314 0.245312 O\n0.000000 0.483686 0.754688 O\n0.500000 0.983686 0.745312 O\n0.500000 0.016314 0.254688 O\n0.000000 0.832009 0.559655 O\n0.000000 0.167991 0.440345 O\n0.500000 0.667991 0.059655 O\n0.500000 0.332009 0.940345 O\n0.735144 0.918681 0.411275 O\n0.735144 0.081319 0.588725 O\n0.764856 0.581319 0.911275 O\n0.764856 0.418681 0.088725 O\n0.264856 0.081319 0.588725 O\n0.264856 0.918681 0.411275 O\n0.235144 0.418681 0.088725 O\n0.235144 0.581319 0.911275 O\n0.500000 0.160882 0.418732 O\n0.500000 0.839118 0.581268 O\n0.000000 0.339118 0.918732 O\n0.000000 0.660882 0.081268 O\n0.500000 0.682434 0.241833 O\n0.500000 0.317566 0.758167 O\n0.000000 0.817566 0.741833 O\n0.000000 0.182434 0.258167 O\n",
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],
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"density": 3.40361679378486,
"density_atomic": 0.06839740063387012,
"volume": 906.4671964931053,
"volume_molar": 8.804633954200096,
"formula_full": "K4 V8 Zn10 O40",
"formula_reduced": "K2V4Zn5O20",
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"energy": -390.55755138,
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"updated_at": "2021-11-28T01:35:57.631000Z",
"spacegroup": 58
},
{
"id": "mp-1100652",
"created_at": "2022-09-04T14:42:43.798371Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.440671 7.627870 0.000000\n-1.440671 7.627870 0.000000\n0.000000 0.758021 13.099136\nLi Mn Co O\n9 2 5 16\ndirect\n0.438887 0.438887 0.192180 Li\n0.317652 0.317652 0.561875 Li\n0.187708 0.187708 0.934562 Li\n0.063892 0.063892 0.324810 Li\n0.935484 0.935484 0.677430 Li\n0.810928 0.810928 0.059407 Li\n0.686119 0.686119 0.441163 Li\n0.562734 0.562734 0.805286 Li\n0.497646 0.497646 0.500827 Li\n0.999809 0.999809 0.998753 Mn\n0.878412 0.878412 0.383696 Mn\n0.744573 0.744573 0.748803 Co\n0.627416 0.627416 0.129356 Co\n0.373708 0.373708 0.867058 Co\n0.251330 0.251330 0.254271 Co\n0.118155 0.118155 0.608529 Co\n0.413139 0.413139 0.028138 O\n0.292743 0.292743 0.405374 O\n0.161849 0.161849 0.780937 O\n0.043063 0.043063 0.154481 O\n0.903679 0.903679 0.518224 O\n0.786677 0.786677 0.901527 O\n0.668148 0.668148 0.280631 O\n0.539980 0.539980 0.652209 O\n0.459213 0.459213 0.345297 O\n0.337499 0.337499 0.720530 O\n0.210927 0.210927 0.100174 O\n0.097747 0.097747 0.474293 O\n0.961787 0.961787 0.844016 O\n0.836962 0.836962 0.232538 O\n0.707380 0.707380 0.601379 O\n0.584754 0.584754 0.972243 O\n",
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"elements": [
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"Co",
"O"
],
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"formula_full": "Li9 Mn2 Co5 O16",
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"energy": -207.44567996,
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"spacegroup": 8
},
{
"id": "mp-568788",
"created_at": "2022-09-04T14:42:43.262290Z",
"structure_string": "La2 Al1 Ni9 H2\n1.0\n5.030229 0.000000 0.000000\n2.421997 4.436136 0.000000\n0.138423 0.090084 8.109903\nLa Al Ni H\n2 1 9 2\ndirect\n0.003372 0.003836 0.008682 La\n0.995326 0.993773 0.484553 La\n0.502566 0.502908 0.752791 Al\n0.669175 0.670359 0.999999 Ni\n0.663791 0.658784 0.500707 Ni\n0.491139 0.515147 0.248643 Ni\n0.327392 0.342578 0.000791 Ni\n0.992063 0.521191 0.754179 Ni\n0.493432 0.992769 0.250290 Ni\n0.996559 0.501495 0.250028 Ni\n0.329640 0.346610 0.499272 Ni\n0.512865 0.997053 0.753201 Ni\n0.687955 0.161100 0.248328 H\n0.205125 0.215497 0.654836 H\n",
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"H"
],
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"density": 7.662187367144765,
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"volume": 180.9707009025622,
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"formula_full": "La2 Al1 Ni9 H2",
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{
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{
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"formula_full": "Mg6 Nb1 Si1 O8",
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{
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}