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{
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{
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"structure_string": "Mg1 Sn1 F6\n1.0\n4.868171 -2.705068 0.000000\n4.868171 2.705068 0.000000\n3.365061 0.000000 4.437662\nMg Sn F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Sn\n0.660818 0.839969 0.248096 F\n0.839969 0.248096 0.660818 F\n0.751904 0.339182 0.160031 F\n0.160031 0.751904 0.339182 F\n0.339182 0.160031 0.751904 F\n0.248096 0.660818 0.839969 F\n",
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{
"id": "mp-7720",
"created_at": "2022-09-04T14:43:17.061965Z",
"structure_string": "Ce2 Ga10 Ni1\n1.0\n-2.170166 2.170166 13.108303\n2.170166 -2.170166 13.108303\n2.170166 2.170166 -13.108303\nCe Ga Ni\n2 10 1\ndirect\n0.642198 0.642198 0.000000 Ce\n0.357802 0.357802 0.000000 Ce\n0.803885 0.803885 0.000000 Ga\n0.250000 0.750000 0.500000 Ga\n0.750000 0.250000 0.500000 Ga\n0.450819 0.950819 0.500000 Ga\n0.950819 0.450819 0.500000 Ga\n0.549181 0.049181 0.500000 Ga\n0.049181 0.549181 0.500000 Ga\n0.104236 0.104236 0.000000 Ga\n0.895764 0.895764 0.000000 Ga\n0.196115 0.196115 0.000000 Ga\n0.500000 0.500000 0.000000 Ni\n",
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"density": 6.967574467475354,
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"formula_full": "Ce2 Ga10 Ni1",
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{
"id": "mp-975052",
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{
"id": "mp-849623",
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"structure_string": "Li16 Fe8 P16 O56\n1.0\n9.877671 0.000000 0.000000\n0.000000 9.944241 0.000000\n0.000000 2.348566 10.981704\nLi Fe P O\n16 8 16 56\ndirect\n0.720704 0.111061 0.553534 Li\n0.423894 0.168028 0.456125 Li\n0.106930 0.085981 0.971957 Li\n0.909778 0.344197 0.042672 Li\n0.409778 0.155803 0.957328 Li\n0.606930 0.414019 0.028043 Li\n0.923894 0.331972 0.543875 Li\n0.220704 0.388939 0.446466 Li\n0.779296 0.611061 0.553534 Li\n0.076106 0.668028 0.456125 Li\n0.393070 0.585981 0.971957 Li\n0.590222 0.844197 0.042672 Li\n0.090222 0.655803 0.957328 Li\n0.893070 0.914019 0.028043 Li\n0.576106 0.831972 0.543875 Li\n0.279296 0.888939 0.446466 Li\n0.924340 0.200882 0.324061 Fe\n0.211910 0.253746 0.178560 Fe\n0.711910 0.246254 0.821440 Fe\n0.424340 0.299118 0.675939 Fe\n0.575660 0.700882 0.324061 Fe\n0.288090 0.753746 0.178560 Fe\n0.788090 0.746254 0.821440 Fe\n0.075660 0.799118 0.675939 Fe\n0.453301 0.026087 0.238649 P\n0.704269 0.119262 0.108041 P\n0.931510 0.059010 0.756754 P\n0.150158 0.122772 0.572718 P\n0.650158 0.377228 0.427282 P\n0.431510 0.440990 0.243246 P\n0.046699 0.526087 0.238649 P\n0.204269 0.380738 0.891959 P\n0.795731 0.619262 0.108041 P\n0.953301 0.473913 0.761351 P\n0.568490 0.559010 0.756754 P\n0.349842 0.622772 0.572718 P\n0.849842 0.877228 0.427282 P\n0.068490 0.940990 0.243246 P\n0.295731 0.880738 0.891959 P\n0.546699 0.973913 0.761351 P\n0.414966 0.023012 0.370271 O\n0.839624 0.024042 0.447691 O\n0.087249 0.086208 0.269838 O\n0.363474 0.118747 0.143959 O\n0.601872 0.096021 0.224092 O\n0.829008 0.183604 0.154170 O\n0.634298 0.222757 0.001463 O\n0.275910 0.018913 0.925260 O\n0.078870 0.113060 0.704509 O\n0.935050 0.063287 0.889882 O\n0.533639 0.120490 0.789564 O\n0.289093 0.188678 0.582705 O\n0.825849 0.163844 0.688701 O\n0.062959 0.223241 0.480842 O\n0.562959 0.276759 0.519158 O\n0.325849 0.336156 0.311299 O\n0.789093 0.311322 0.417295 O\n0.033639 0.379510 0.210436 O\n0.578870 0.386940 0.295491 O\n0.435050 0.436713 0.110118 O\n0.775910 0.481087 0.074740 O\n0.134298 0.277243 0.998537 O\n0.329008 0.316396 0.845830 O\n0.101872 0.403979 0.775908 O\n0.587249 0.413792 0.730162 O\n0.863474 0.381253 0.856041 O\n0.085034 0.523012 0.370271 O\n0.339624 0.475958 0.552309 O\n0.660376 0.524042 0.447691 O\n0.914966 0.476988 0.629729 O\n0.136526 0.618747 0.143959 O\n0.412751 0.586208 0.269838 O\n0.898128 0.596021 0.224092 O\n0.670992 0.683604 0.154170 O\n0.865702 0.722757 0.001463 O\n0.224090 0.518913 0.925260 O\n0.564950 0.563287 0.889882 O\n0.421130 0.613060 0.704509 O\n0.966361 0.620490 0.789564 O\n0.210907 0.688678 0.582705 O\n0.674151 0.663844 0.688701 O\n0.437041 0.723241 0.480842 O\n0.937041 0.776759 0.519158 O\n0.174151 0.836156 0.311299 O\n0.710907 0.811322 0.417295 O\n0.466361 0.879510 0.210436 O\n0.064950 0.936713 0.110118 O\n0.921130 0.886940 0.295491 O\n0.724090 0.981087 0.074740 O\n0.365702 0.777243 0.998537 O\n0.170992 0.816396 0.845830 O\n0.398128 0.903979 0.775908 O\n0.636526 0.881253 0.856041 O\n0.912751 0.913792 0.730162 O\n0.160376 0.975958 0.552309 O\n0.585034 0.976988 0.629729 O\n",
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"formula_full": "Li16 Fe8 P16 O56",
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"spacegroup": 14
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{
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"created_at": "2022-09-04T14:43:17.002537Z",
"structure_string": "Mg1 Zr1 Ni2\n1.0\n0.000000 3.134046 3.134046\n3.134046 0.000000 3.134046\n3.134046 3.134046 0.000000\nMg Zr Ni\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Zr\n0.250000 0.250000 0.250000 Ni\n0.750000 0.750000 0.750000 Ni\n",
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{
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{
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{
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{
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"structure_string": "Ba16 Fe12 Se24 F16\n1.0\n6.493988 0.000000 0.000000\n0.000000 13.234045 0.000000\n0.000000 0.000000 19.495552\nBa Fe Se F\n16 12 24 16\ndirect\n0.266432 0.747809 0.573980 Ba\n0.233568 0.247809 0.926020 Ba\n0.733568 0.252191 0.073980 Ba\n0.766432 0.752191 0.426020 Ba\n0.733568 0.252191 0.426020 Ba\n0.766432 0.752191 0.073980 Ba\n0.266432 0.747809 0.926020 Ba\n0.233568 0.247809 0.573980 Ba\n0.755917 0.502589 0.574173 Ba\n0.744083 0.002589 0.925827 Ba\n0.244083 0.497411 0.074173 Ba\n0.255917 0.997411 0.425827 Ba\n0.244083 0.497411 0.425827 Ba\n0.255917 0.997411 0.074173 Ba\n0.755917 0.502589 0.925827 Ba\n0.744083 0.002589 0.574173 Ba\n0.647322 0.704359 0.750000 Fe\n0.852678 0.204359 0.750000 Fe\n0.352678 0.295641 0.250000 Fe\n0.147322 0.795641 0.250000 Fe\n0.504484 0.624526 0.250000 Fe\n0.995516 0.124526 0.250000 Fe\n0.495516 0.375474 0.750000 Fe\n0.004484 0.875474 0.750000 Fe\n0.142283 0.547304 0.750000 Fe\n0.357717 0.047304 0.750000 Fe\n0.857717 0.452696 0.250000 Fe\n0.642283 0.952696 0.250000 Fe\n0.267638 0.724554 0.750000 Se\n0.232362 0.224554 0.750000 Se\n0.732362 0.275446 0.250000 Se\n0.767638 0.775446 0.250000 Se\n0.762517 0.525498 0.750000 Se\n0.737483 0.025498 0.750000 Se\n0.237483 0.474502 0.250000 Se\n0.262517 0.974502 0.250000 Se\n0.781889 0.771529 0.854364 Se\n0.718111 0.271529 0.645636 Se\n0.218111 0.228471 0.354364 Se\n0.281889 0.728471 0.145636 Se\n0.218111 0.228471 0.145636 Se\n0.281889 0.728471 0.354364 Se\n0.781889 0.771529 0.645636 Se\n0.718111 0.271529 0.854364 Se\n0.273726 0.478695 0.645794 Se\n0.226274 0.978695 0.854206 Se\n0.726274 0.521305 0.145794 Se\n0.773726 0.021305 0.354206 Se\n0.726274 0.521305 0.354206 Se\n0.773726 0.021305 0.145794 Se\n0.273726 0.478695 0.854206 Se\n0.226274 0.978695 0.645794 Se\n0.511558 0.625294 0.501448 F\n0.988442 0.125294 0.998552 F\n0.488442 0.374706 0.001448 F\n0.011558 0.874706 0.498552 F\n0.488442 0.374706 0.498552 F\n0.011558 0.874706 0.001448 F\n0.511558 0.625294 0.998552 F\n0.988442 0.125294 0.501448 F\n0.510931 0.875100 0.498008 F\n0.989069 0.375100 0.001992 F\n0.489069 0.124900 0.998008 F\n0.010931 0.624900 0.501992 F\n0.489069 0.124900 0.501992 F\n0.010931 0.624900 0.998008 F\n0.510931 0.875100 0.001992 F\n0.989069 0.375100 0.498008 F\n",
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"elements": [
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"Se",
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],
"chemical_system": "Ba-F-Fe-Se",
"density": 5.021203072153676,
"density_atomic": 0.04058534924447426,
"volume": 1675.4814549060034,
"volume_molar": 14.83821347384345,
"formula_full": "Ba16 Fe12 Se24 F16",
"formula_reduced": "Ba4Fe3(Se3F2)2",
"formula_anonymous": "A3B4C4D6",
"energy": -345.57231563,
"energy_per_atom": -5.0819458180882355,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -299.78031563,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.328168,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.336000Z",
"spacegroup": 62
},
{
"id": "mp-1187642",
"created_at": "2022-09-04T14:43:17.035482Z",
"structure_string": "U3 Cd1\n1.0\n0.000000 3.476769 3.476769\n3.476769 0.000000 3.476769\n3.476769 3.476769 0.000000\nU Cd\n3 1\ndirect\n0.250000 0.250000 0.250000 U\n0.750000 0.750000 0.750000 U\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.000000 Cd\n",
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"elements": [
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],
"chemical_system": "Cd-U",
"density": 16.328009968733962,
"density_atomic": 0.047588551463476965,
"volume": 84.05382969199853,
"volume_molar": 12.654599845557064,
"formula_full": "U3 Cd1",
"formula_reduced": "U3Cd",
"formula_anonymous": "AB3",
"energy": -32.84823311,
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"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -32.84823311,
"band_gap": 0.0,
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"total_magnetization": 0.0074074,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.244000Z",
"spacegroup": 225
},
{
"id": "mp-30797",
"created_at": "2022-09-04T14:43:17.047063Z",
"structure_string": "Nb5 Te4\n1.0\n-5.218172 5.218172 1.844799\n5.218172 -5.218172 1.844799\n5.218172 5.218172 -1.844799\nNb Te\n5 4\ndirect\n0.000000 0.000000 0.000000 Nb\n0.688811 0.380092 0.068903 Nb\n0.380092 0.311189 0.691282 Nb\n0.619908 0.688811 0.308718 Nb\n0.311189 0.619908 0.931097 Nb\n0.939509 0.285013 0.224522 Te\n0.285013 0.060491 0.345505 Te\n0.714987 0.939509 0.654495 Te\n0.060491 0.714987 0.775478 Te\n",
"nsites": 9,
"nelements": 2,
"elements": [
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],
"chemical_system": "Nb-Te",
"density": 8.057077706954408,
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"volume": 200.93048200679658,
"volume_molar": 13.444796062439735,
"formula_full": "Nb5 Te4",
"formula_reduced": "Nb5Te4",
"formula_anonymous": "A4B5",
"energy": -67.95568087000001,
"energy_per_atom": -7.550631207777779,
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"updated_at": "2021-11-28T01:36:06.632000Z",
"spacegroup": 87
}
]
}