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{
"id": "mp-1216044",
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{
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},
{
"id": "mp-1205847",
"created_at": "2022-09-04T14:47:20.355633Z",
"structure_string": "Cs2 Pd1 Br6\n1.0\n0.000000 5.493006 5.493006\n5.493006 0.000000 5.493006\n5.493006 5.493006 0.000000\nCs Pd Br\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 Pd\n0.770263 0.229737 0.229737 Br\n0.229737 0.770263 0.770263 Br\n0.229737 0.770263 0.229737 Br\n0.770263 0.229737 0.770263 Br\n0.229737 0.229737 0.770263 Br\n0.770263 0.770263 0.229737 Br\n",
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"formula_full": "Cs2 Pd1 Br6",
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{
"id": "mp-27575",
"created_at": "2022-09-04T14:47:20.363118Z",
"structure_string": "Te10 O8 F44\n1.0\n-5.022516 5.022516 10.377029\n5.022516 -5.022516 10.377029\n5.022516 5.022516 -10.377029\nTe O F\n10 8 44\ndirect\n0.683717 0.177426 0.918395 Te\n0.515322 0.933717 0.006292 Te\n0.927426 0.509030 0.993708 Te\n0.259030 0.765322 0.081605 Te\n0.066283 0.072574 0.581605 Te\n0.234678 0.316283 0.493708 Te\n0.822574 0.740970 0.506292 Te\n0.490970 0.484678 0.418395 Te\n0.000000 0.000000 0.000000 Te\n0.750000 0.250000 0.500000 Te\n0.817204 0.057842 0.872060 O\n0.695143 0.067204 0.259362 O\n0.807842 0.435782 0.740638 O\n0.185782 0.945143 0.127940 O\n0.932796 0.192158 0.627940 O\n0.054857 0.182796 0.240638 O\n0.942158 0.814218 0.759362 O\n0.564218 0.304857 0.372060 O\n0.547383 0.290279 0.947647 F\n0.349736 0.797383 0.757104 F\n0.840621 0.340621 0.500000 F\n0.090621 0.090621 0.000000 F\n0.909379 0.909379 0.000000 F\n0.659379 0.159379 0.500000 F\n0.302253 0.371733 0.233928 F\n0.818325 0.552253 0.430521 F\n0.121733 0.387804 0.569479 F\n0.137804 0.068325 0.766072 F\n0.447747 0.878267 0.266072 F\n0.931675 0.697747 0.069479 F\n0.628267 0.862196 0.930521 F\n0.612196 0.181675 0.733928 F\n0.478266 0.438939 0.233800 F\n0.994466 0.728266 0.539327 F\n0.188939 0.455139 0.460673 F\n0.205139 0.244466 0.766200 F\n0.271734 0.811061 0.266200 F\n0.755534 0.521734 0.960673 F\n0.561061 0.794861 0.039327 F\n0.544861 0.005534 0.733800 F\n0.501903 0.533865 0.603864 F\n0.648039 0.751903 0.468038 F\n0.283865 0.180001 0.531962 F\n0.930001 0.898039 0.396136 F\n0.248097 0.716135 0.896136 F\n0.101961 0.498097 0.031962 F\n0.466135 0.069999 0.968038 F\n0.819999 0.351961 0.103864 F\n0.678996 0.600103 0.603633 F\n0.825363 0.928996 0.578893 F\n0.350103 0.246470 0.421107 F\n0.996470 0.075363 0.396367 F\n0.071004 0.649897 0.896367 F\n0.924637 0.321004 0.921107 F\n0.399897 0.003530 0.078893 F\n0.753530 0.174637 0.103633 F\n0.407368 0.650264 0.447647 F\n0.709721 0.657368 0.257104 F\n0.400264 0.452617 0.742896 F\n0.202617 0.959721 0.552353 F\n0.342632 0.599736 0.052353 F\n0.040279 0.592632 0.242896 F\n",
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"formula_full": "Te10 O8 F44",
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{
"id": "mp-1194291",
"created_at": "2022-09-04T14:47:20.175829Z",
"structure_string": "Gd2 Be26\n1.0\n0.000000 5.101432 5.101432\n5.101432 0.000000 5.101432\n5.101432 5.101432 0.000000\nGd Be\n2 26\ndirect\n0.250000 0.250000 0.250000 Gd\n0.750000 0.750000 0.750000 Gd\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Be\n0.790592 0.562842 0.209408 Be\n0.209408 0.437158 0.790592 Be\n0.562842 0.790592 0.437158 Be\n0.437158 0.209408 0.562842 Be\n0.290592 0.937158 0.709408 Be\n0.709408 0.062842 0.290592 Be\n0.937158 0.290592 0.062842 Be\n0.062842 0.709408 0.937158 Be\n0.209408 0.790592 0.562842 Be\n0.790592 0.209408 0.437158 Be\n0.437158 0.562842 0.790592 Be\n0.562842 0.437158 0.209408 Be\n0.709408 0.290592 0.937158 Be\n0.290592 0.709408 0.062842 Be\n0.062842 0.937158 0.290592 Be\n0.937158 0.062842 0.709408 Be\n0.562842 0.209408 0.790592 Be\n0.437158 0.790592 0.209408 Be\n0.790592 0.437158 0.562842 Be\n0.209408 0.562842 0.437158 Be\n0.937158 0.709408 0.290592 Be\n0.062842 0.290592 0.709408 Be\n0.290592 0.062842 0.937158 Be\n0.709408 0.937158 0.062842 Be\n",
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{
"id": "mp-1178680",
"created_at": "2022-09-04T14:47:20.176447Z",
"structure_string": "Zn6 O12\n1.0\n-1.687664 3.683102 10.272516\n1.687664 -3.683102 10.272516\n1.687664 3.683102 -10.272516\nZn O\n6 12\ndirect\n0.179059 0.413232 0.765827 Zn\n0.820941 0.586768 0.234173 Zn\n0.352595 0.586768 0.765827 Zn\n0.647405 0.413232 0.234173 Zn\n0.765976 0.265976 0.500000 Zn\n0.234024 0.734024 0.500000 Zn\n0.031877 0.324654 0.707223 O\n0.968123 0.675346 0.292777 O\n0.382569 0.675346 0.707223 O\n0.617431 0.324654 0.292777 O\n0.288879 0.945966 0.342913 O\n0.711121 0.054034 0.657087 O\n0.396948 0.054034 0.342913 O\n0.603052 0.945966 0.657087 O\n0.720488 0.720488 0.000000 O\n0.279512 0.279512 0.000000 O\n0.967773 0.467773 0.500000 O\n0.032227 0.532227 0.500000 O\n",
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{
"id": "mp-1113037",
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"structure_string": "Cs2 K1 Pd1 F6\n1.0\n0.000000 4.663875 4.663875\n4.663875 0.000000 4.663875\n4.663875 4.663875 0.000000\nCs K Pd F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Pd\n0.777980 0.222020 0.222020 F\n0.222020 0.222020 0.777980 F\n0.222020 0.777980 0.777980 F\n0.222020 0.777980 0.222020 F\n0.777980 0.222020 0.777980 F\n0.777980 0.777980 0.222020 F\n",
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{
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{
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{
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"created_at": "2022-09-04T14:47:20.189519Z",
"structure_string": "Nd4 Ti8 O22\n1.0\n2.564067 6.853463 0.000000\n-2.564067 6.853463 0.000000\n0.000000 4.157566 12.151613\nNd Ti O\n4 8 22\ndirect\n0.200913 0.197893 0.905692 Nd\n0.197893 0.200913 0.405692 Nd\n0.799087 0.802107 0.094308 Nd\n0.802107 0.799087 0.594308 Nd\n0.943280 0.839382 0.810799 Ti\n0.583784 0.480992 0.596888 Ti\n0.160618 0.056720 0.689201 Ti\n0.056720 0.160618 0.189201 Ti\n0.480992 0.583784 0.096888 Ti\n0.416216 0.519008 0.403112 Ti\n0.839382 0.943280 0.310799 Ti\n0.519008 0.416216 0.903112 Ti\n0.947261 0.619708 0.776528 O\n0.390503 0.929269 0.097630 O\n0.577002 0.287472 0.057030 O\n0.619708 0.947261 0.276528 O\n0.812950 0.101301 0.667914 O\n0.415948 0.864932 0.561044 O\n0.422998 0.712528 0.942970 O\n0.929269 0.390503 0.597630 O\n0.187050 0.898699 0.332086 O\n0.342991 0.657009 0.750000 O\n0.584052 0.135068 0.438956 O\n0.135068 0.584052 0.938956 O\n0.609497 0.070731 0.902370 O\n0.380292 0.052739 0.723472 O\n0.101301 0.812950 0.167914 O\n0.070731 0.609497 0.402370 O\n0.712528 0.422998 0.442970 O\n0.864932 0.415948 0.061044 O\n0.287472 0.577002 0.557030 O\n0.657009 0.342991 0.250000 O\n0.898699 0.187050 0.832086 O\n0.052739 0.380292 0.223472 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
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"Ti",
"O"
],
"chemical_system": "Nd-O-Ti",
"density": 5.10086015028706,
"density_atomic": 0.0796114528977903,
"volume": 427.0742306845113,
"volume_molar": 7.564415094561289,
"formula_full": "Nd4 Ti8 O22",
"formula_reduced": "Nd2Ti4O11",
"formula_anonymous": "A2B4C11",
"energy": -315.37289869999995,
"energy_per_atom": -9.27567349117647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -300.2588987,
"band_gap": 3.0914,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029313,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:07.215000Z",
"spacegroup": 15
},
{
"id": "mp-626528",
"created_at": "2022-09-04T14:47:19.055368Z",
"structure_string": "Nb4 H4 O12\n1.0\n6.756104 0.000000 0.000000\n-2.191316 6.427614 0.000000\n-2.237442 -3.190743 5.533055\nNb H O\n4 4 12\ndirect\n0.459113 0.968477 0.982904 Nb\n0.985120 0.968388 0.476419 Nb\n0.980014 0.455265 0.974962 Nb\n0.535844 0.529628 0.536448 Nb\n0.821698 0.262102 0.441405 H\n0.179501 0.629237 0.438193 H\n0.442547 0.182135 0.627179 H\n0.517135 0.398161 0.113548 H\n0.204309 0.904544 0.691639 O\n0.798249 0.115850 0.315424 O\n0.201873 0.518517 0.319645 O\n0.796852 0.494457 0.696531 O\n0.698383 0.218420 0.915121 O\n0.278468 0.792162 0.070860 O\n0.324453 0.209646 0.522832 O\n0.715775 0.785769 0.501219 O\n0.914076 0.723946 0.196113 O\n0.081646 0.279846 0.800851 O\n0.478479 0.300172 0.187551 O\n0.523495 0.727981 0.804699 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Nb",
"H",
"O"
],
"chemical_system": "H-Nb-O",
"density": 3.923003533907791,
"density_atomic": 0.08323747436566697,
"volume": 240.27639176242732,
"volume_molar": 7.234891262491209,
"formula_full": "Nb4 H4 O12",
"formula_reduced": "NbHO3",
"formula_anonymous": "ABC3",
"energy": -162.61869492,
"energy_per_atom": -8.130934746,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.37469492,
"band_gap": 2.531,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.56e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.356000Z",
"spacegroup": 1
}
]
}