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{
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{
"id": "mp-997018",
"created_at": "2022-09-04T14:44:27.335769Z",
"structure_string": "Au2 Cl2 O4\n1.0\n10.262513 2.591659 0.000000\n-10.262513 2.591659 0.000000\n0.000000 0.457594 3.417479\nAu Cl O\n2 2 4\ndirect\n0.500000 0.000000 0.000000 Au\n0.000000 0.500000 0.500000 Au\n0.659120 0.340880 0.750000 Cl\n0.340880 0.659120 0.250000 Cl\n0.846610 0.913650 0.773890 O\n0.086350 0.153390 0.726110 O\n0.913650 0.846610 0.273890 O\n0.153390 0.086350 0.226110 O\n",
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{
"id": "mp-1174708",
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"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.130834 0.000000 0.000000\n-1.625083 5.595428 0.000000\n-0.842045 -1.777937 7.502439\nLi Mn Co O\n7 2 3 12\ndirect\n0.508149 0.087128 0.814740 Li\n0.505290 0.582005 0.823782 Li\n0.501285 0.252818 0.506623 Li\n0.506888 0.753204 0.502364 Li\n0.491020 0.413851 0.176380 Li\n0.491730 0.914126 0.173343 Li\n0.998974 0.166807 0.666697 Li\n0.002202 0.000199 0.997141 Mn\n0.996871 0.494715 0.996828 Mn\n0.995905 0.657099 0.660219 Co\n0.993539 0.327777 0.344767 Co\n0.012584 0.843805 0.351099 Co\n0.223464 0.784493 0.925609 O\n0.222249 0.286926 0.929293 O\n0.241062 0.950699 0.569818 O\n0.233959 0.472279 0.583652 O\n0.224472 0.114297 0.236767 O\n0.212699 0.603053 0.238494 O\n0.770387 0.389245 0.766318 O\n0.784515 0.874547 0.763023 O\n0.757325 0.549518 0.417660 O\n0.761401 0.053300 0.403161 O\n0.786614 0.717422 0.081792 O\n0.777415 0.210687 0.070432 O\n",
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"formula_full": "Li7 Mn2 Co3 O12",
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"updated_at": "2021-11-28T01:36:37.610000Z",
"spacegroup": 1
},
{
"id": "mp-753871",
"created_at": "2022-09-04T14:44:27.370913Z",
"structure_string": "Li2 V4 P4 O16\n1.0\n9.083488 -0.000503 0.000070\n-0.000352 6.430733 -0.002125\n0.000038 -0.001644 4.936327\nLi V P O\n2 4 4 16\ndirect\n0.332924 0.250001 0.965024 Li\n0.832971 0.249781 0.534978 Li\n0.999488 0.987460 0.999505 V\n0.999466 0.512707 0.999750 V\n0.499497 0.987560 0.500567 V\n0.499397 0.512627 0.500299 V\n0.175355 0.249971 0.472991 P\n0.323997 0.750118 0.986691 P\n0.675379 0.249877 0.026995 P\n0.823977 0.750030 0.513313 P\n0.119968 0.053892 0.334548 O\n0.119889 0.445822 0.334678 O\n0.127840 0.249805 0.782406 O\n0.152168 0.750052 0.956994 O\n0.350940 0.250054 0.444186 O\n0.379239 0.749899 0.287499 O\n0.378089 0.549529 0.848343 O\n0.378077 0.950871 0.848974 O\n0.619979 0.053908 0.165308 O\n0.619925 0.445869 0.165427 O\n0.627872 0.249907 0.717537 O\n0.652151 0.750009 0.543042 O\n0.850962 0.249952 0.055830 O\n0.879210 0.750256 0.212441 O\n0.878074 0.549345 0.651083 O\n0.878050 0.950697 0.651592 O\n",
"nsites": 26,
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"elements": [
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"density": 3.441076446812202,
"density_atomic": 0.09016881263028659,
"volume": 288.3480356629086,
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"formula_full": "Li2 V4 P4 O16",
"formula_reduced": "LiV2(PO4)2",
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"energy": -209.27868939,
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},
{
"id": "mp-8380",
"created_at": "2022-09-04T14:44:26.292182Z",
"structure_string": "K4 Si8 O18\n1.0\n3.352538 -5.806766 0.000000\n3.352538 5.806766 0.000000\n0.000000 0.000000 9.636493\nK Si O\n4 8 18\ndirect\n0.333333 0.666667 0.441556 K\n0.666667 0.333333 0.941556 K\n0.666667 0.333333 0.558444 K\n0.333333 0.666667 0.058444 K\n0.634257 0.768181 0.750000 Si\n0.866076 0.634257 0.250000 Si\n0.768181 0.133924 0.250000 Si\n0.231819 0.866076 0.750000 Si\n0.133924 0.365743 0.750000 Si\n0.365743 0.231819 0.250000 Si\n0.000000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.233148 0.207202 0.394068 O\n0.025945 0.233148 0.894068 O\n0.207202 0.974055 0.894068 O\n0.792798 0.025945 0.394068 O\n0.974055 0.766852 0.394068 O\n0.766852 0.792798 0.894068 O\n0.766852 0.792798 0.605932 O\n0.974055 0.766852 0.105932 O\n0.792798 0.025945 0.105932 O\n0.207202 0.974055 0.605932 O\n0.025945 0.233148 0.605932 O\n0.233148 0.207202 0.105932 O\n0.493135 0.073313 0.250000 O\n0.419822 0.493135 0.750000 O\n0.073313 0.580178 0.750000 O\n0.926687 0.419822 0.250000 O\n0.580178 0.506865 0.250000 O\n0.506865 0.926687 0.750000 O\n",
"nsites": 30,
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"elements": [
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"chemical_system": "K-O-Si",
"density": 2.9611559322531895,
"density_atomic": 0.07995842195557988,
"volume": 375.19499842888604,
"volume_molar": 7.531590309955769,
"formula_full": "K4 Si8 O18",
"formula_reduced": "K2Si4O9",
"formula_anonymous": "A2B4C9",
"energy": -227.99656579,
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"updated_at": "2021-11-28T01:36:40.119000Z",
"spacegroup": 176
},
{
"id": "mp-13505",
"created_at": "2022-09-04T14:44:26.299453Z",
"structure_string": "Ce1 Mg2 Ni9\n1.0\n8.023639 -2.421609 0.000000\n8.023639 2.421609 0.000000\n7.292775 0.000000 4.130183\nCe Mg Ni\n1 2 9\ndirect\n0.000000 0.000000 0.000000 Ce\n0.855455 0.855455 0.855455 Mg\n0.144545 0.144545 0.144545 Mg\n0.586472 0.082298 0.586472 Ni\n0.082298 0.586472 0.586472 Ni\n0.586472 0.586472 0.082298 Ni\n0.413528 0.917702 0.413528 Ni\n0.917702 0.413528 0.413528 Ni\n0.333789 0.333789 0.333789 Ni\n0.413528 0.413528 0.917702 Ni\n0.500000 0.500000 0.500000 Ni\n0.666211 0.666211 0.666211 Ni\n",
"nsites": 12,
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"Mg",
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],
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"density": 7.417769412566317,
"density_atomic": 0.0747664142956743,
"volume": 160.49987301175517,
"volume_molar": 8.054606893657622,
"formula_full": "Ce1 Mg2 Ni9",
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"formula_anonymous": "AB2C9",
"energy": -64.57847183,
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"spacegroup": 166
},
{
"id": "mp-975868",
"created_at": "2022-09-04T14:44:26.299746Z",
"structure_string": "Li3 Al1\n1.0\n-1.958405 1.958405 4.391389\n1.958405 -1.958405 4.391389\n1.958405 1.958405 -4.391389\nLi Al\n3 1\ndirect\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Al\n",
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"density": 1.1782876039523007,
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"volume": 67.3700577344792,
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"formula_full": "Li3 Al1",
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"spacegroup": 139
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{
"id": "mp-1094346",
"created_at": "2022-09-04T14:44:26.307349Z",
"structure_string": "Mg6 Ti6\n1.0\n4.777783 0.000000 0.000000\n0.000000 6.015512 0.000000\n0.000000 1.503981 8.186333\nMg Ti\n6 6\ndirect\n0.250000 0.468191 0.612101 Mg\n0.250000 0.976590 0.608923 Mg\n0.750000 0.531809 0.387899 Mg\n0.750000 0.023410 0.391077 Mg\n0.250000 0.311171 0.267182 Mg\n0.750000 0.688829 0.732818 Mg\n0.250000 0.816010 0.241271 Ti\n0.750000 0.869045 0.047526 Ti\n0.750000 0.349720 0.048363 Ti\n0.250000 0.650280 0.951637 Ti\n0.250000 0.130955 0.952474 Ti\n0.750000 0.183990 0.758729 Ti\n",
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"formula_full": "Mg6 Ti6",
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{
"id": "mp-570334",
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"structure_string": "Si1 W3\n1.0\n-2.606175 2.606175 2.606175\n2.606175 -2.606175 2.606175\n2.606175 2.606175 -2.606175\nSi W\n1 3\ndirect\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 W\n0.500000 0.000000 0.500000 W\n0.000000 0.500000 0.500000 W\n",
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{
"id": "mp-1213973",
"created_at": "2022-09-04T14:44:26.311481Z",
"structure_string": "Cd1 H10 S2 N4 O8\n1.0\n5.767181 -0.254375 1.538266\n-0.858235 -6.576428 0.069182\n-0.246462 -0.162699 -7.785095\nCd H S N O\n1 10 2 4 8\ndirect\n0.000000 0.000000 0.000000 Cd\n0.284897 0.614379 0.171098 H\n0.715103 0.385621 0.828902 H\n0.109115 0.907768 0.346505 H\n0.890885 0.092232 0.653495 H\n0.025771 0.666641 0.738988 H\n0.974229 0.333359 0.261012 H\n0.327256 0.644654 0.392642 H\n0.672744 0.355346 0.607358 H\n0.450549 0.815970 0.279636 H\n0.549451 0.184030 0.720364 H\n0.385069 0.751945 0.747408 S\n0.614931 0.248055 0.252592 S\n0.084956 0.820417 0.234183 N\n0.915044 0.179583 0.765817 N\n0.300799 0.719340 0.270275 N\n0.699201 0.280660 0.729725 N\n0.354073 0.580228 0.623727 O\n0.645927 0.419772 0.376273 O\n0.352416 0.946469 0.657109 O\n0.647584 0.053531 0.342891 O\n0.587827 0.749026 0.904596 O\n0.412173 0.250974 0.095404 O\n0.162964 0.713940 0.836530 O\n0.837036 0.286060 0.163470 O\n",
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"formula_full": "Cd1 H10 S2 N4 O8",
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{
"id": "mp-1100371",
"created_at": "2022-09-04T14:44:26.310919Z",
"structure_string": "Ca6 Sn6 S18\n1.0\n3.410931 -6.424711 0.000000\n3.410931 6.424711 0.000000\n0.000000 0.000000 17.737150\nCa Sn S\n6 6 18\ndirect\n0.067728 0.932272 0.250000 Ca\n0.932272 0.067728 0.750000 Ca\n0.698762 0.301238 0.431111 Ca\n0.301238 0.698762 0.568889 Ca\n0.301238 0.698762 0.931111 Ca\n0.698762 0.301238 0.068889 Ca\n0.000000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.655836 0.344164 0.660254 Sn\n0.344164 0.655836 0.339746 Sn\n0.344164 0.655836 0.160254 Sn\n0.655836 0.344164 0.839746 Sn\n0.010784 0.492986 0.250000 S\n0.501095 0.498905 0.250000 S\n0.507014 0.989216 0.250000 S\n0.989216 0.507014 0.750000 S\n0.498905 0.501095 0.750000 S\n0.492986 0.010784 0.750000 S\n0.611138 0.873919 0.446158 S\n0.127043 0.872957 0.395298 S\n0.126081 0.388862 0.446158 S\n0.388862 0.126081 0.553842 S\n0.872957 0.127043 0.604702 S\n0.873919 0.611138 0.553842 S\n0.388862 0.126081 0.946158 S\n0.872957 0.127043 0.895298 S\n0.873919 0.611138 0.946158 S\n0.611138 0.873919 0.053842 S\n0.127043 0.872957 0.104702 S\n0.126081 0.388862 0.053842 S\n",
"nsites": 30,
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"formula_full": "Ca6 Sn6 S18",
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{
"id": "mp-694934",
"created_at": "2022-09-04T14:44:26.313846Z",
"structure_string": "Li8 Ti4 Fe4 P12 O48\n1.0\n8.795805 0.000000 0.000000\n0.000000 8.649753 0.000000\n0.000000 8.580460 12.007619\nLi Ti Fe P O\n8 4 4 12 48\ndirect\n0.778019 0.955840 0.828858 Li\n0.726804 0.598700 0.179145 Li\n0.278019 0.044160 0.671142 Li\n0.226804 0.401300 0.320855 Li\n0.721981 0.955840 0.328858 Li\n0.773196 0.598700 0.679145 Li\n0.221981 0.044160 0.171142 Li\n0.273196 0.401300 0.820855 Li\n0.953941 0.138701 0.615062 Ti\n0.453941 0.861299 0.884938 Ti\n0.546059 0.138701 0.115062 Ti\n0.046059 0.861299 0.384938 Ti\n0.543785 0.365861 0.384336 Fe\n0.043785 0.634139 0.115664 Fe\n0.956215 0.365861 0.884336 Fe\n0.456215 0.634139 0.615664 Fe\n0.250673 0.458553 0.502671 P\n0.393610 0.750747 0.146110 P\n0.108752 0.043779 0.853345 P\n0.608752 0.956221 0.646655 P\n0.893610 0.249253 0.353890 P\n0.750673 0.541447 0.997329 P\n0.249327 0.458553 0.002671 P\n0.106390 0.750747 0.646110 P\n0.391248 0.043779 0.353345 P\n0.606390 0.249253 0.853890 P\n0.891248 0.956221 0.146655 P\n0.749327 0.541447 0.497329 P\n0.654147 0.526044 0.416735 O\n0.850552 0.363207 0.573240 O\n0.596858 0.077256 0.846780 O\n0.892467 0.767372 0.158868 O\n0.147378 0.278589 0.574309 O\n0.343722 0.428548 0.425953 O\n0.075508 0.873875 0.972267 O\n0.418730 0.822824 0.022637 O\n0.268637 0.019334 0.815834 O\n0.232915 0.663727 0.184242 O\n0.517687 0.603745 0.217498 O\n0.985941 0.048850 0.774995 O\n0.017687 0.396255 0.282502 O\n0.485941 0.951150 0.725005 O\n0.768637 0.980666 0.684166 O\n0.732915 0.336273 0.315758 O\n0.575508 0.126125 0.527733 O\n0.918730 0.177176 0.477363 O\n0.647378 0.721411 0.925691 O\n0.843722 0.571452 0.074047 O\n0.096858 0.922744 0.653220 O\n0.392467 0.232628 0.341132 O\n0.350552 0.636793 0.926760 O\n0.154147 0.473956 0.083265 O\n0.649448 0.363207 0.073240 O\n0.845853 0.526044 0.916735 O\n0.607533 0.767372 0.658868 O\n0.903142 0.077256 0.346780 O\n0.156278 0.428548 0.925953 O\n0.352622 0.278589 0.074309 O\n0.081270 0.822824 0.522637 O\n0.424492 0.873875 0.472267 O\n0.231363 0.019334 0.315834 O\n0.267085 0.663727 0.684242 O\n0.514059 0.048850 0.274995 O\n0.982313 0.603745 0.717498 O\n0.014059 0.951150 0.225005 O\n0.482313 0.396255 0.782502 O\n0.731363 0.980666 0.184166 O\n0.767085 0.336273 0.815758 O\n0.581270 0.177176 0.977363 O\n0.924492 0.126125 0.027733 O\n0.656278 0.571452 0.574047 O\n0.852622 0.721411 0.425691 O\n0.107533 0.232628 0.841132 O\n0.403142 0.922744 0.153220 O\n0.149448 0.636793 0.426760 O\n0.345853 0.473956 0.583265 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
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"Ti",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P-Ti",
"density": 2.9264930705077576,
"density_atomic": 0.08319120103023261,
"volume": 913.5581534924679,
"volume_molar": 7.2389155168122725,
"formula_full": "Li8 Ti4 Fe4 P12 O48",
"formula_reduced": "Li2TiFe(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -592.66909084,
"energy_per_atom": -7.798277511052631,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -550.66909084,
"band_gap": 2.4993,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0085886,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.997000Z",
"spacegroup": 14
},
{
"id": "mp-1185806",
"created_at": "2022-09-04T14:45:09.405989Z",
"structure_string": "Mg5 As1\n1.0\n1.653246 -7.715773 0.000000\n1.653246 7.715773 0.000000\n0.000000 0.000000 5.138454\nMg As\n5 1\ndirect\n0.328733 0.671267 0.000000 Mg\n0.667880 0.332120 0.000000 Mg\n0.000321 0.999679 0.000000 Mg\n0.440928 0.559072 0.500000 Mg\n0.120070 0.879930 0.500000 Mg\n0.775397 0.224603 0.500000 As\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"As"
],
"chemical_system": "As-Mg",
"density": 2.4883657938713664,
"density_atomic": 0.04576904587274438,
"volume": 131.09296655827865,
"volume_molar": 13.157671620998778,
"formula_full": "Mg5 As1",
"formula_reduced": "Mg5As",
"formula_anonymous": "AB5",
"energy": -13.259494749999998,
"energy_per_atom": -2.2099157916666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.259494749999998,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.007871,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.367000Z",
"spacegroup": 38
}
]
}