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{
"id": "mp-1104116",
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"structure_string": "La4 H10\n1.0\n-2.785929 2.785929 5.670570\n2.785929 -2.785929 5.670570\n2.785929 2.785929 -5.670570\nLa H\n4 10\ndirect\n0.504710 0.004710 0.500000 La\n0.245290 0.245290 0.000000 La\n0.995290 0.495290 0.500000 La\n0.754710 0.754710 0.000000 La\n0.606061 0.625000 0.481061 H\n0.143939 0.125000 0.518939 H\n0.606061 0.125000 0.981061 H\n0.143939 0.625000 0.018939 H\n0.375000 0.393939 0.518939 H\n0.875000 0.856061 0.481061 H\n0.875000 0.393939 0.018939 H\n0.375000 0.856061 0.981061 H\n0.750000 0.250000 0.500000 H\n0.000000 0.000000 0.000000 H\n",
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{
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"formula_full": "Al4 Si4 O18",
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{
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"created_at": "2022-09-04T14:40:27.870253Z",
"structure_string": "Ho6 Se8 O24 F2\n1.0\n5.217494 -9.036964 0.000000\n5.217494 9.036964 0.000000\n0.000000 0.000000 6.844932\nHo Se O F\n6 8 24 2\ndirect\n0.075748 0.537874 0.202666 Ho\n0.462126 0.924252 0.202666 Ho\n0.537874 0.075748 0.702666 Ho\n0.924252 0.462126 0.702666 Ho\n0.462126 0.537874 0.202666 Ho\n0.537874 0.462126 0.702666 Ho\n0.309501 0.154751 0.935623 Se\n0.845249 0.154751 0.935623 Se\n0.333333 0.666667 0.768252 Se\n0.845249 0.690499 0.935623 Se\n0.690499 0.845249 0.435623 Se\n0.666667 0.333333 0.268252 Se\n0.154751 0.845249 0.435623 Se\n0.154751 0.309501 0.435623 Se\n0.336646 0.416972 0.505562 O\n0.919674 0.336646 0.005562 O\n0.419398 0.838797 0.881866 O\n0.336646 0.919674 0.505562 O\n0.635751 0.817875 0.194691 O\n0.419398 0.580602 0.881866 O\n0.182125 0.817875 0.194691 O\n0.663354 0.583028 0.005562 O\n0.838797 0.419398 0.381866 O\n0.416972 0.336646 0.005562 O\n0.364249 0.182125 0.694691 O\n0.580602 0.419398 0.381866 O\n0.663354 0.080326 0.005562 O\n0.580602 0.161203 0.381866 O\n0.817875 0.635751 0.694691 O\n0.583028 0.919674 0.505562 O\n0.817875 0.182125 0.694691 O\n0.080326 0.416972 0.505562 O\n0.161203 0.580602 0.881866 O\n0.182125 0.364249 0.194691 O\n0.919674 0.583028 0.005562 O\n0.080326 0.663354 0.505562 O\n0.416972 0.080326 0.005562 O\n0.583028 0.663354 0.505562 O\n0.666667 0.333333 0.748805 F\n0.333333 0.666667 0.248805 F\n",
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"elements": [
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"formula_full": "Ho6 Se8 O24 F2",
"formula_reduced": "Ho3Se4O12F",
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{
"id": "mp-21253",
"created_at": "2022-09-04T14:40:27.870398Z",
"structure_string": "Eu1 Mg1\n1.0\n4.106210 0.000000 0.000000\n0.000000 4.106210 0.000000\n0.000000 0.000000 4.106210\nEu Mg\n1 1\ndirect\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.000000 Mg\n",
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"density": 4.227674760904157,
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"volume": 69.23464487791307,
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"formula_full": "Eu1 Mg1",
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"energy": -12.01521899,
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"updated_at": "2021-11-28T01:34:58.823000Z",
"spacegroup": 221
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{
"id": "mp-1026981",
"created_at": "2022-09-04T14:40:27.872494Z",
"structure_string": "Te6 Mo2 W2 S2\n1.0\n1.728053 -2.993076 0.000000\n1.728053 2.993076 0.000000\n0.000000 0.000000 39.337744\nTe Mo W S\n6 2 2 2\ndirect\n0.000000 0.000000 0.328941 Te\n0.000000 0.000000 0.704563 Te\n0.333333 0.666667 0.422448 Te\n0.333333 0.666667 0.516855 Te\n0.000000 0.000000 0.234484 Te\n0.000000 0.000000 0.610608 Te\n0.000000 0.000000 0.093960 Mo\n0.333333 0.666667 0.657603 Mo\n0.000000 0.000000 0.469656 W\n0.333333 0.666667 0.281718 W\n0.333333 0.666667 0.056111 S\n0.333333 0.666667 0.131801 S\n",
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"elements": [
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"density": 5.669278068335731,
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"volume": 406.92488391453094,
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"formula_full": "Te6 Mo2 W2 S2",
"formula_reduced": "Te3MoWS",
"formula_anonymous": "ABCD3",
"energy": -81.45745146,
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"updated_at": "2021-11-28T01:34:56.592000Z",
"spacegroup": 156
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{
"id": "mp-1175386",
"created_at": "2022-09-04T14:40:27.873629Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.044997 0.000000 0.000000\n-0.865684 6.532463 0.000000\n-0.975090 -1.350698 8.739718\nLi Mn Co O\n9 2 5 16\ndirect\n0.743540 0.936490 0.060801 Li\n0.745228 0.437474 0.566023 Li\n0.257976 0.809197 0.182991 Li\n0.250383 0.312433 0.690328 Li\n0.749617 0.687567 0.309672 Li\n0.742024 0.190803 0.817009 Li\n0.256460 0.063510 0.939199 Li\n0.254772 0.562526 0.433977 Li\n0.500000 0.500000 0.000000 Li\n0.002497 0.624262 0.879514 Mn\n0.997503 0.375738 0.120486 Mn\n0.005207 0.129625 0.374176 Co\n0.500000 0.000000 0.500000 Co\n0.994793 0.870375 0.625824 Co\n0.499465 0.257566 0.242368 Co\n0.500535 0.742434 0.757632 Co\n0.879655 0.885483 0.842673 O\n0.879861 0.402103 0.324510 O\n0.354612 0.772736 0.958881 O\n0.359856 0.270105 0.462972 O\n0.895540 0.639188 0.083063 O\n0.860539 0.142235 0.585277 O\n0.366183 0.010030 0.712739 O\n0.360977 0.507719 0.215414 O\n0.633817 0.989970 0.287261 O\n0.639023 0.492281 0.784586 O\n0.139461 0.857765 0.414723 O\n0.104460 0.360812 0.916937 O\n0.640144 0.729895 0.537028 O\n0.645388 0.227264 0.041119 O\n0.120345 0.114517 0.157327 O\n0.120139 0.597897 0.675490 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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"spacegroup": 2
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{
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"structure_string": "Li3 Cu5 O8\n1.0\n5.095144 -2.940064 0.000000\n5.095144 2.940064 0.000000\n3.398631 0.000000 4.801435\nLi Cu O\n3 5 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.743163 0.743163 0.743163 O\n0.738204 0.250024 0.250024 O\n0.250024 0.250024 0.738204 O\n0.250024 0.738204 0.250024 O\n0.749976 0.261796 0.749976 O\n0.749976 0.749976 0.261796 O\n0.261796 0.749976 0.749976 O\n0.256837 0.256837 0.256837 O\n",
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{
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"structure_string": "Pr4 Nd4 Sb6\n1.0\n-4.778168 4.778168 4.778168\n4.778168 -4.778168 4.778168\n4.778168 4.778168 -4.778168\nPr Nd Sb\n4 4 6\ndirect\n0.141539 0.500000 0.000000 Pr\n0.358461 0.358461 0.358461 Pr\n0.000000 0.141539 0.500000 Pr\n0.500000 0.000000 0.141539 Pr\n0.858896 0.858896 0.858896 Nd\n0.641104 0.500000 0.000000 Nd\n0.000000 0.641104 0.500000 Nd\n0.500000 0.000000 0.641104 Nd\n0.750000 0.376077 0.626077 Sb\n0.250000 0.123923 0.873923 Sb\n0.123923 0.873923 0.250000 Sb\n0.376077 0.626077 0.750000 Sb\n0.626077 0.750000 0.376077 Sb\n0.873923 0.250000 0.123923 Sb\n",
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{
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{
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{
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"structure_string": "Ba4 Ca4 Ge4\n1.0\n5.111246 0.000000 0.000000\n0.000000 8.634307 0.000000\n0.000000 0.000000 9.257001\nBa Ca Ge\n4 4 4\ndirect\n0.250000 0.028371 0.175885 Ba\n0.750000 0.971629 0.824115 Ba\n0.250000 0.528371 0.324115 Ba\n0.750000 0.471629 0.675885 Ba\n0.750000 0.858614 0.425862 Ca\n0.250000 0.641386 0.925862 Ca\n0.750000 0.358614 0.074138 Ca\n0.250000 0.141386 0.574138 Ca\n0.250000 0.280952 0.891611 Ge\n0.750000 0.219048 0.391611 Ge\n0.250000 0.780952 0.608389 Ge\n0.750000 0.719048 0.108389 Ge\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ba",
"Ca",
"Ge"
],
"chemical_system": "Ba-Ca-Ge",
"density": 4.065394383197685,
"density_atomic": 0.029373565433010566,
"volume": 408.5305894297113,
"volume_molar": 20.50190595259575,
"formula_full": "Ba4 Ca4 Ge4",
"formula_reduced": "BaCaGe",
"formula_anonymous": "ABC",
"energy": -41.18408742,
"energy_per_atom": -3.4320072849999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.18408742,
"band_gap": 0.1812999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0028775,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.645000Z",
"spacegroup": 62
},
{
"id": "mp-1094329",
"created_at": "2022-09-04T14:40:27.854749Z",
"structure_string": "Mg2 Ti4\n1.0\n5.112552 -2.564726 0.000000\n5.112552 2.564726 0.000000\n3.825950 0.000000 4.251837\nMg Ti\n2 4\ndirect\n0.166471 0.166471 0.166471 Mg\n0.833529 0.833529 0.833529 Mg\n0.334729 0.000000 0.665271 Ti\n0.665271 0.334729 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.000000 0.665271 0.334729 Ti\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Ti"
],
"chemical_system": "Mg-Ti",
"density": 3.575330112107776,
"density_atomic": 0.053810364646540654,
"volume": 111.50268241837172,
"volume_molar": 11.191414144016862,
"formula_full": "Mg2 Ti4",
"formula_reduced": "MgTi2",
"formula_anonymous": "AB2",
"energy": -33.44588316,
"energy_per_atom": -5.57431386,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.44588316,
"band_gap": 0.0,
"is_gap_direct": false,
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"total_magnetization": 0.0046915,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.488000Z",
"spacegroup": 155
}
]
}