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{
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{
"id": "mp-29149",
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{
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"structure_string": "K1 Mg6 Al1 O8\n1.0\n8.631008 0.000000 -0.000000\n0.000000 4.414678 0.000000\n0.000000 0.000000 4.414678\nK Mg Al O\n1 6 1 8\ndirect\n-0.000000 0.500000 0.500000 K\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.249175 0.000000 0.500000 Mg\n0.750825 -0.000000 0.500000 Mg\n0.249175 0.500000 -0.000000 Mg\n0.750825 0.500000 0.000000 Mg\n-0.000000 0.000000 -0.000000 Al\n0.224123 0.000000 0.000000 O\n0.775877 -0.000000 -0.000000 O\n0.275696 0.500000 0.500000 O\n0.724304 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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"formula_full": "K1 Mg6 Al1 O8",
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},
{
"id": "mp-754028",
"created_at": "2022-09-04T14:39:32.010618Z",
"structure_string": "Li4 Fe2 C4 O12\n1.0\n-2.695326 -1.223761 -4.505165\n-2.352334 5.580067 -0.108441\n4.910421 4.601636 -4.187741\nLi Fe C O\n4 2 4 12\ndirect\n0.249999 0.249993 0.250003 Li\n0.749998 0.749992 0.750003 Li\n0.749997 0.249994 0.250003 Li\n0.249999 0.749993 0.750003 Li\n0.500000 0.499998 0.500002 Fe\n0.999998 0.000000 0.000002 Fe\n0.499999 0.678836 0.080541 C\n0.999999 0.178839 0.580540 C\n0.000000 0.821157 0.419462 C\n0.500000 0.321160 0.919461 C\n0.500002 0.505448 0.228222 O\n0.000002 0.005445 0.728221 O\n0.000001 0.994555 0.271780 O\n0.500001 0.494552 0.771779 O\n0.708594 0.755374 0.005340 O\n0.208595 0.255370 0.505345 O\n0.291407 0.755373 0.005341 O\n0.791406 0.255370 0.505346 O\n0.208594 0.744629 0.494654 O\n0.708594 0.244625 0.994660 O\n0.791402 0.744629 0.494654 O\n0.291403 0.244625 0.994659 O\n",
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"formula_full": "Li4 Fe2 C4 O12",
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},
{
"id": "mp-753157",
"created_at": "2022-09-04T14:39:33.523865Z",
"structure_string": "Ti2 Fe4 O10\n1.0\n1.899282 -4.981200 0.000000\n1.899282 4.981200 0.000000\n0.000000 0.000000 10.066440\nTi Fe O\n2 4 10\ndirect\n0.131741 0.868259 0.060861 Ti\n0.868259 0.131741 0.560861 Ti\n0.139727 0.860273 0.433951 Fe\n0.191686 0.808314 0.750883 Fe\n0.808314 0.191686 0.250883 Fe\n0.860273 0.139727 0.933951 Fe\n0.044438 0.955562 0.616779 O\n0.050909 0.949091 0.887360 O\n0.685861 0.314139 0.073461 O\n0.695553 0.304447 0.430534 O\n0.235419 0.764581 0.246170 O\n0.764581 0.235419 0.746170 O\n0.304447 0.695553 0.930534 O\n0.314139 0.685861 0.573461 O\n0.949091 0.050909 0.387360 O\n0.955562 0.044438 0.116779 O\n",
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"density": 4.176891397050941,
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"volume": 190.4712082488674,
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"formula_full": "Ti2 Fe4 O10",
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"formula_anonymous": "AB2C5",
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"updated_at": "2021-11-28T01:34:25.913000Z",
"spacegroup": 36
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{
"id": "mp-6591",
"created_at": "2022-09-04T14:39:35.895797Z",
"structure_string": "Sr2 Li2 Al2 F12\n1.0\n2.582663 -4.473303 0.000000\n2.582663 4.473303 0.000000\n0.000000 0.000000 10.353331\nSr Li Al F\n2 2 2 12\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.333333 0.666667 0.250000 Li\n0.666667 0.333333 0.750000 Li\n0.666667 0.333333 0.250000 Al\n0.333333 0.666667 0.750000 Al\n0.386488 0.032132 0.148590 F\n0.613512 0.645644 0.648590 F\n0.354356 0.967868 0.648590 F\n0.032132 0.386488 0.648590 F\n0.967868 0.613512 0.351410 F\n0.967868 0.354356 0.148590 F\n0.645644 0.613512 0.148590 F\n0.645644 0.032132 0.351410 F\n0.032132 0.645644 0.851410 F\n0.386488 0.354356 0.351410 F\n0.613512 0.967868 0.851410 F\n0.354356 0.386488 0.851410 F\n",
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],
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"density": 3.2698258861399845,
"density_atomic": 0.07524304345337979,
"volume": 239.2247731333822,
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"formula_full": "Sr2 Li2 Al2 F12",
"formula_reduced": "SrLiAlF6",
"formula_anonymous": "ABCD6",
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{
"id": "mp-625826",
"created_at": "2022-09-04T14:39:35.149472Z",
"structure_string": "Zn4 H8 O8\n1.0\n5.437704 0.000000 0.000000\n0.000000 5.957840 0.000000\n0.000000 0.000000 6.338268\nZn H O\n4 8 8\ndirect\n0.883988 0.549000 0.212424 Zn\n0.116012 0.049000 0.287576 Zn\n0.383988 0.951000 0.787576 Zn\n0.616012 0.451000 0.712424 Zn\n0.334573 0.400959 0.279713 H\n0.665427 0.900959 0.220287 H\n0.834573 0.099041 0.720287 H\n0.165427 0.599041 0.779713 H\n0.816598 0.775518 0.897938 H\n0.183402 0.275518 0.602062 H\n0.316598 0.724482 0.102062 H\n0.683402 0.224482 0.397938 H\n0.183054 0.365226 0.198966 O\n0.816946 0.865226 0.301034 O\n0.683054 0.134774 0.801034 O\n0.316946 0.634774 0.698966 O\n0.852054 0.614500 0.896844 O\n0.147946 0.114500 0.603156 O\n0.352054 0.885500 0.103156 O\n0.647946 0.385500 0.396844 O\n",
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"formula_full": "Zn4 H8 O8",
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"spacegroup": 19
},
{
"id": "mp-1171226",
"created_at": "2022-09-04T14:39:36.000262Z",
"structure_string": "Mn2 Zn2 Si4 O12\n1.0\n5.259153 0.158716 1.254833\n1.528340 6.717797 0.467975\n0.202437 -0.197608 6.899519\nMn Zn Si O\n2 2 4 12\ndirect\n0.749969 0.894015 0.105975 Mn\n0.250009 0.105992 0.894012 Mn\n0.750007 0.236976 0.763033 Zn\n0.249997 0.763038 0.236967 Zn\n0.219420 0.220414 0.385608 Si\n0.280581 0.614392 0.779592 Si\n0.719411 0.385612 0.220411 Si\n0.780592 0.779586 0.614383 Si\n0.461287 0.328283 0.376636 O\n0.038714 0.623362 0.671721 O\n0.538713 0.671720 0.623378 O\n0.961290 0.376625 0.328276 O\n0.117454 0.150881 0.615122 O\n0.382552 0.384877 0.849123 O\n0.882533 0.849109 0.384854 O\n0.617465 0.615142 0.150887 O\n0.838388 0.213358 0.039056 O\n0.661624 0.960941 0.786643 O\n0.338426 0.039041 0.213360 O\n0.161567 0.786640 0.960967 O\n",
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{
"id": "mp-760484",
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"structure_string": "Tm2 B2 O6\n1.0\n2.103762 -3.264700 0.000000\n2.103762 3.264700 0.000000\n0.000000 0.000000 8.470664\nTm B O\n2 2 6\ndirect\n0.064172 0.064172 0.000000 Tm\n0.064172 0.064172 0.500000 Tm\n0.495842 0.764040 0.250000 B\n0.764040 0.495842 0.750000 B\n0.326197 0.670920 0.101572 O\n0.326197 0.670920 0.398428 O\n0.878354 0.984674 0.250000 O\n0.670920 0.326197 0.601572 O\n0.670920 0.326197 0.898428 O\n0.984674 0.878354 0.750000 O\n",
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{
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"structure_string": "Mg1 H2 O2\n1.0\n1.592945 -2.759062 0.000000\n1.592945 2.759062 0.000000\n0.000000 0.000000 4.781618\nMg H O\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.666667 0.333333 0.578699 H\n0.333333 0.666667 0.421301 H\n0.666667 0.333333 0.781776 O\n0.333333 0.666667 0.218224 O\n",
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{
"id": "mp-768456",
"created_at": "2022-09-04T14:39:35.558123Z",
"structure_string": "Co8 S12 O48\n1.0\n8.450404 0.000000 0.000000\n0.000000 8.537112 0.000000\n0.000000 0.000000 11.833076\nCo S O\n8 12 48\ndirect\n0.968917 0.250369 0.121864 Co\n0.468917 0.749631 0.121864 Co\n0.968917 0.750369 0.378136 Co\n0.468917 0.249631 0.378136 Co\n0.031083 0.249631 0.621864 Co\n0.531083 0.750369 0.621864 Co\n0.531083 0.250369 0.878136 Co\n0.031083 0.749631 0.878136 Co\n0.250000 0.461152 0.000000 S\n0.750000 0.538848 0.000000 S\n0.605756 0.102740 0.145476 S\n0.105756 0.897260 0.145476 S\n0.105756 0.397260 0.354524 S\n0.605756 0.602740 0.354524 S\n0.750000 0.038848 0.500000 S\n0.250000 0.961152 0.500000 S\n0.394244 0.397260 0.645476 S\n0.894244 0.602740 0.645476 S\n0.894244 0.102740 0.854524 S\n0.394244 0.897260 0.854524 S\n0.569407 0.140861 0.027381 O\n0.069407 0.859139 0.027381 O\n0.365231 0.558801 0.062566 O\n0.865231 0.441199 0.062566 O\n0.169665 0.361501 0.084069 O\n0.669665 0.638499 0.084069 O\n0.104243 0.071612 0.160742 O\n0.604243 0.928388 0.160742 O\n0.763398 0.159378 0.180102 O\n0.263398 0.840622 0.180102 O\n0.981282 0.829005 0.219470 O\n0.481282 0.170995 0.219470 O\n0.981282 0.329005 0.280530 O\n0.481282 0.670995 0.280530 O\n0.763398 0.659378 0.319898 O\n0.263398 0.340622 0.319898 O\n0.604243 0.428388 0.339258 O\n0.104243 0.571612 0.339258 O\n0.669665 0.138499 0.415931 O\n0.169665 0.861501 0.415931 O\n0.365231 0.058801 0.437434 O\n0.865231 0.941199 0.437434 O\n0.569407 0.640861 0.472619 O\n0.069407 0.359139 0.472619 O\n0.430593 0.359139 0.527381 O\n0.930593 0.640861 0.527381 O\n0.134769 0.058801 0.562566 O\n0.634769 0.941199 0.562566 O\n0.830335 0.138499 0.584069 O\n0.330335 0.861501 0.584069 O\n0.895757 0.428388 0.660742 O\n0.395757 0.571612 0.660742 O\n0.236602 0.340622 0.680102 O\n0.736602 0.659378 0.680102 O\n0.518718 0.329005 0.719470 O\n0.018718 0.670995 0.719470 O\n0.018718 0.170995 0.780530 O\n0.518718 0.829005 0.780530 O\n0.736602 0.159378 0.819898 O\n0.236602 0.840622 0.819898 O\n0.395757 0.071612 0.839258 O\n0.895757 0.928388 0.839258 O\n0.330335 0.361501 0.915931 O\n0.830335 0.638499 0.915931 O\n0.634769 0.441199 0.937434 O\n0.134769 0.558801 0.937434 O\n0.930593 0.140861 0.972619 O\n0.430593 0.859139 0.972619 O\n",
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},
{
"id": "mp-1233212",
"created_at": "2022-09-04T14:39:31.733020Z",
"structure_string": "Ca1 Si6 O12\n1.0\n4.755064 -0.189755 1.866582\n1.682408 6.649434 2.238261\n0.073226 -0.170830 8.297376\nCa Si O\n1 6 12\ndirect\n0.208972 0.909896 0.458110 Ca\n0.328615 0.360243 0.342566 Si\n0.000013 0.213791 0.142623 Si\n0.697766 0.691505 0.682092 Si\n0.008600 0.792875 0.863819 Si\n0.013024 0.251221 0.754290 Si\n0.949775 0.757137 0.241162 Si\n0.759924 0.436663 0.718135 O\n0.914272 0.038629 0.811492 O\n0.170642 0.589592 0.343153 O\n0.032802 0.973534 0.217804 O\n0.271643 0.237184 0.553506 O\n0.105814 0.263632 0.924518 O\n0.324817 0.737219 0.712866 O\n0.741155 0.707871 0.873034 O\n0.671446 0.326015 0.233939 O\n0.196464 0.253596 0.245187 O\n0.086058 0.704426 0.045440 O\n0.618200 0.763901 0.322872 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Ca",
"Si",
"O"
],
"chemical_system": "Ca-O-Si",
"density": 2.5069056380724195,
"density_atomic": 0.0716059496077503,
"volume": 265.3410799532715,
"volume_molar": 8.410112278363238,
"formula_full": "Ca1 Si6 O12",
"formula_reduced": "Ca(SiO2)6",
"formula_anonymous": "AB6C12",
"energy": -151.69066368,
"energy_per_atom": -7.983719141052632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.44666368,
"band_gap": 2.6361000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.130000Z",
"spacegroup": 1
},
{
"id": "mp-755022",
"created_at": "2022-09-04T14:39:35.971570Z",
"structure_string": "Li4 Co2 O2 F6\n1.0\n4.609739 2.723536 -0.022353\n-4.609733 2.723526 0.022358\n-0.298702 0.000006 6.024537\nLi Co O F\n4 2 2 6\ndirect\n0.276467 0.688131 0.683267 Li\n0.311869 0.723533 0.183268 Li\n0.664034 0.359709 0.837954 Li\n0.640293 0.335964 0.337956 Li\n0.912940 0.951616 0.026360 Co\n0.048385 0.087055 0.526361 Co\n0.973189 0.183637 0.794655 O\n0.816361 0.026812 0.294654 O\n0.498730 0.698207 0.937076 F\n0.301793 0.501270 0.437074 F\n0.419555 0.099621 0.598941 F\n0.900379 0.580461 0.098943 F\n0.901424 0.665412 0.621741 F\n0.334583 0.098574 0.121748 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 3.2019032925242006,
"density_atomic": 0.09257003444270594,
"volume": 151.23684553304312,
"volume_molar": 6.505496942131164,
"formula_full": "Li4 Co2 O2 F6",
"formula_reduced": "Li2CoOF3",
"formula_anonymous": "ABC2D3",
"energy": -77.76703495,
"energy_per_atom": -5.554788210714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.34503495,
"band_gap": 0.9122,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.152000Z",
"spacegroup": 9
}
]
}