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{
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{
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{
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{
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"structure_string": "Li3 Mn1 O4\n1.0\n5.084744 -0.014795 -0.014247\n8.532417 5.575529 0.038662\n8.529799 4.082088 2.469858\nLi Mn O\n3 1 4\ndirect\n0.990995 0.994824 0.009955 Li\n0.996920 0.513938 0.986242 Li\n0.502333 0.010306 0.488483 Li\n0.498821 0.503456 0.495871 Mn\n0.280366 0.001509 0.219574 O\n0.186924 0.504736 0.265395 O\n0.720988 0.004780 0.770415 O\n0.807774 0.502442 0.727839 O\n",
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{
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"structure_string": "Sr4 Pr2 Ga2 Cu4 O14\n1.0\n-2.739893 2.804020 11.660605\n2.739893 -2.804020 11.660605\n2.739893 2.804020 -11.660605\nSr Pr Ga Cu O\n4 2 2 4 14\ndirect\n0.172441 0.650937 0.517475 Sr\n0.827559 0.345034 0.478496 Sr\n0.633462 0.150937 0.478496 Sr\n0.366538 0.845034 0.517475 Sr\n0.000000 0.500810 0.500810 Pr\n0.500000 0.000810 0.500810 Pr\n0.179172 0.214870 0.894043 Ga\n0.820828 0.714870 0.035698 Ga\n0.074691 0.077601 0.999999 Cu\n0.925309 0.925307 0.002910 Cu\n0.577603 0.577601 0.002910 Cu\n0.422397 0.425307 0.999999 Cu\n0.871233 0.366899 0.738132 O\n0.128767 0.866899 0.495666 O\n0.818144 0.320064 0.000226 O\n0.181856 0.182082 0.501920 O\n0.819839 0.820064 0.501920 O\n0.180161 0.682082 0.000226 O\n0.314460 0.816473 0.999206 O\n0.685540 0.684747 0.502013 O\n0.317266 0.316473 0.502013 O\n0.682734 0.184747 0.999206 O\n0.629369 0.708696 0.982644 O\n0.370631 0.353276 0.079327 O\n0.226052 0.208696 0.079327 O\n0.773948 0.853276 0.982644 O\n",
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"formula_full": "Sr4 Pr2 Ga2 Cu4 O14",
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{
"id": "mp-1187149",
"created_at": "2022-09-04T14:40:26.429755Z",
"structure_string": "Sr3 Sc1\n1.0\n-2.781317 2.781317 5.786730\n2.781317 -2.781317 5.786730\n2.781317 2.781317 -5.786730\nSr Sc\n3 1\ndirect\n0.750000 0.250000 0.500000 Sr\n0.250000 0.750000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Sc\n",
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"spacegroup": 139
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{
"id": "mp-25201",
"created_at": "2022-09-04T14:40:26.440597Z",
"structure_string": "Bi2 Pd4 O8\n1.0\n6.891764 0.000000 0.000000\n0.000000 6.891764 0.000000\n0.000000 0.000000 4.561948\nBi Pd O\n2 4 8\ndirect\n0.500000 0.000000 0.510210 Bi\n0.000000 0.500000 0.489790 Bi\n0.250000 0.250000 0.000000 Pd\n0.250000 0.750000 0.000000 Pd\n0.750000 0.250000 0.000000 Pd\n0.750000 0.750000 0.000000 Pd\n0.775652 0.000000 0.774959 O\n0.000000 0.224348 0.225041 O\n0.500000 0.275652 0.774959 O\n0.275652 0.500000 0.225041 O\n0.724348 0.500000 0.225041 O\n0.224348 0.000000 0.774959 O\n0.000000 0.775652 0.225041 O\n0.500000 0.724348 0.774959 O\n",
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"formula_full": "Bi2 Pd4 O8",
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{
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"structure_string": "Be2 Hg1 Te1\n1.0\n0.000000 3.339434 3.339434\n3.339434 0.000000 3.339434\n3.339434 3.339434 0.000000\nBe Hg Te\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Be\n0.250000 0.250000 0.250000 Be\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Te\n",
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{
"id": "mp-1217144",
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"structure_string": "Ti4 Al1 Ge7\n1.0\n-1.849683 1.849683 14.174752\n1.849683 -1.849683 14.174752\n1.849683 1.849683 -14.174752\nTi Al Ge\n4 1 7\ndirect\n0.825268 0.825268 0.000000 Ti\n0.072930 0.572930 0.500000 Ti\n0.427070 0.927070 0.500000 Ti\n0.174732 0.174732 0.000000 Ti\n0.250000 0.750000 0.500000 Al\n0.658786 0.658786 0.000000 Ge\n0.906366 0.406366 0.500000 Ge\n0.593634 0.093634 0.500000 Ge\n0.341214 0.341214 0.000000 Ge\n0.500000 0.500000 0.000000 Ge\n0.750000 0.250000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n",
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{
"id": "mp-706446",
"created_at": "2022-09-04T14:40:26.453821Z",
"structure_string": "Cs2 Ti2 H20 C8 O26\n1.0\n11.945101 0.000000 0.000000\n0.000000 7.228416 0.000000\n0.000000 1.677090 7.838244\nCs Ti H C O\n2 2 20 8 26\ndirect\n0.750000 0.943825 0.740243 Cs\n0.250000 0.056175 0.259757 Cs\n0.250000 0.316495 0.700600 Ti\n0.750000 0.683505 0.299400 Ti\n0.181096 0.678900 0.577032 H\n0.681096 0.321100 0.422968 H\n0.818904 0.321100 0.422968 H\n0.318904 0.678900 0.577032 H\n0.065042 0.877530 0.881749 H\n0.565042 0.122470 0.118251 H\n0.934958 0.122470 0.118251 H\n0.434958 0.877530 0.881749 H\n0.186447 0.547886 0.102886 H\n0.686447 0.452114 0.897114 H\n0.813553 0.452114 0.897114 H\n0.313553 0.547886 0.102886 H\n0.018855 0.836417 0.709630 H\n0.518855 0.163583 0.290370 H\n0.981145 0.163583 0.290370 H\n0.481145 0.836417 0.709630 H\n0.926330 0.621235 0.064116 H\n0.426330 0.378765 0.935884 H\n0.073670 0.378765 0.935884 H\n0.573670 0.621235 0.064116 H\n0.991086 0.324096 0.739898 C\n0.491086 0.675904 0.260102 C\n0.008914 0.675904 0.260102 C\n0.508914 0.324096 0.739898 C\n0.021513 0.275703 0.574184 C\n0.521513 0.724297 0.425816 C\n0.978487 0.724297 0.425816 C\n0.478487 0.275703 0.574184 C\n0.250000 0.619627 0.635463 O\n0.750000 0.380373 0.364537 O\n0.250000 0.129399 0.863206 O\n0.750000 0.870601 0.136794 O\n0.250000 0.475546 0.070236 O\n0.750000 0.524454 0.929764 O\n0.082048 0.398006 0.811129 O\n0.582048 0.601994 0.188871 O\n0.917952 0.601994 0.188871 O\n0.417952 0.398006 0.811129 O\n0.129179 0.279152 0.540620 O\n0.629179 0.720848 0.459380 O\n0.870821 0.720848 0.459380 O\n0.370821 0.279152 0.540620 O\n0.898547 0.301270 0.809747 O\n0.398547 0.698730 0.190253 O\n0.101453 0.698730 0.190253 O\n0.601453 0.301270 0.809747 O\n0.947004 0.225604 0.481052 O\n0.447004 0.774396 0.518948 O\n0.052996 0.774396 0.518948 O\n0.552996 0.225604 0.481052 O\n0.995540 0.860846 0.822378 O\n0.495540 0.139154 0.177622 O\n0.004460 0.139154 0.177622 O\n0.504460 0.860846 0.822378 O\n",
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{
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"structure_string": "Li8 Nd7 Ge10\n1.0\n3.463346 -16.777109 0.000000\n3.463346 16.777109 0.000000\n0.000000 0.000000 4.437651\nLi Nd Ge\n8 7 10\ndirect\n0.265296 0.116378 0.500000 Li\n0.734704 0.883622 0.500000 Li\n0.116378 0.265296 0.500000 Li\n0.883622 0.734704 0.500000 Li\n0.456229 0.169112 0.000000 Li\n0.543771 0.830888 0.000000 Li\n0.169112 0.456229 0.000000 Li\n0.830888 0.543771 0.000000 Li\n0.160870 0.839130 0.500000 Nd\n0.839130 0.160870 0.500000 Nd\n0.279074 0.720926 0.500000 Nd\n0.720926 0.279074 0.500000 Nd\n0.442601 0.557399 0.000000 Nd\n0.557399 0.442601 0.000000 Nd\n0.000000 0.000000 0.000000 Nd\n0.397845 0.967126 0.000000 Ge\n0.602155 0.032874 0.000000 Ge\n0.967126 0.397845 0.000000 Ge\n0.032874 0.602155 0.000000 Ge\n0.373310 0.626690 0.500000 Ge\n0.626690 0.373310 0.500000 Ge\n0.093984 0.906016 0.000000 Ge\n0.906016 0.093984 0.000000 Ge\n0.315663 0.315663 0.500000 Ge\n0.684337 0.684337 0.500000 Ge\n",
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"chemical_system": "Ge-Li-Nd",
"density": 5.768984034716718,
"density_atomic": 0.04847790704632837,
"volume": 515.6988311419574,
"volume_molar": 12.422443803617357,
"formula_full": "Li8 Nd7 Ge10",
"formula_reduced": "Li8Nd7Ge10",
"formula_anonymous": "A7B8C10",
"energy": -112.06246260000002,
"energy_per_atom": -4.4824985040000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.06246260000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007929,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.784000Z",
"spacegroup": 65
},
{
"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,
"is_magnetic": false,
"total_magnetization": 0.0046915,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.488000Z",
"spacegroup": 155
}
]
}