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{
"id": "mp-12271",
"created_at": "2022-09-04T14:46:25.580750Z",
"structure_string": "Mg4 Se4 O12\n1.0\n5.072248 0.000000 0.000000\n0.000000 5.989901 0.000000\n0.000000 0.000000 7.778579\nMg Se O\n4 4 12\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.981917 0.021972 0.250000 Se\n0.481917 0.478028 0.750000 Se\n0.518083 0.521972 0.250000 Se\n0.018083 0.978028 0.750000 Se\n0.859339 0.183137 0.421317 O\n0.359339 0.316863 0.578683 O\n0.640661 0.683137 0.078683 O\n0.140661 0.816863 0.921317 O\n0.140661 0.816863 0.578683 O\n0.640661 0.683137 0.421317 O\n0.359339 0.316863 0.921317 O\n0.859339 0.183137 0.078683 O\n0.321416 0.071025 0.250000 O\n0.821416 0.428975 0.750000 O\n0.178584 0.571025 0.250000 O\n0.678584 0.928975 0.750000 O\n",
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{
"id": "mp-1110602",
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"structure_string": "Rb2 Ag1 Rh1 F6\n1.0\n0.000000 4.422234 4.422234\n4.422234 0.000000 4.422234\n4.422234 4.422234 0.000000\nRb Ag Rh F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Rh\n0.229624 0.229624 0.770376 F\n0.229624 0.770376 0.770376 F\n0.770376 0.770376 0.229624 F\n0.229624 0.770376 0.229624 F\n0.770376 0.229624 0.770376 F\n0.770376 0.229624 0.229624 F\n",
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{
"id": "mp-1191458",
"created_at": "2022-09-04T14:46:29.661242Z",
"structure_string": "Sm16 Ga6 Co2\n1.0\n5.173934 -8.961517 0.000000\n5.173934 8.961517 0.000000\n0.000000 0.000000 6.973441\nSm Ga Co\n16 6 2\ndirect\n0.828393 0.656786 0.497219 Sm\n0.343214 0.171607 0.497219 Sm\n0.828393 0.171607 0.497219 Sm\n0.171607 0.343214 0.997219 Sm\n0.656786 0.828393 0.997219 Sm\n0.171607 0.828393 0.997219 Sm\n0.666667 0.333333 0.168181 Sm\n0.333333 0.666667 0.668181 Sm\n0.535587 0.071175 0.787952 Sm\n0.928825 0.464413 0.787952 Sm\n0.535587 0.464413 0.787952 Sm\n0.464413 0.928825 0.287952 Sm\n0.071175 0.535587 0.287952 Sm\n0.464413 0.535587 0.287952 Sm\n0.000000 0.000000 0.782118 Sm\n0.000000 0.000000 0.282118 Sm\n0.836072 0.672144 0.032435 Ga\n0.327856 0.163928 0.032435 Ga\n0.836072 0.163928 0.032435 Ga\n0.163928 0.327856 0.532435 Ga\n0.672144 0.836072 0.532435 Ga\n0.163928 0.836072 0.532435 Ga\n0.666667 0.333333 0.559950 Co\n0.333333 0.666667 0.059950 Co\n",
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"formula_full": "Sm16 Ga6 Co2",
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"spacegroup": 186
},
{
"id": "mp-669304",
"created_at": "2022-09-04T14:46:29.671833Z",
"structure_string": "Cs6 Tb4 Br18\n1.0\n7.791608 -7.021812 0.000000\n7.791608 7.021812 0.000000\n1.463536 0.000000 10.386196\nCs Tb Br\n6 4 18\ndirect\n0.750000 0.411813 0.088187 Cs\n0.088187 0.750000 0.411813 Cs\n0.250000 0.588187 0.911813 Cs\n0.411813 0.088187 0.750000 Cs\n0.911813 0.250000 0.588187 Cs\n0.588187 0.911813 0.250000 Cs\n0.348910 0.348910 0.348910 Tb\n0.651090 0.651090 0.651090 Tb\n0.848910 0.848910 0.848910 Tb\n0.151090 0.151090 0.151090 Tb\n0.418503 0.764345 0.580998 Br\n0.235655 0.419002 0.581497 Br\n0.404694 0.250000 0.095306 Br\n0.095306 0.404694 0.250000 Br\n0.919002 0.735655 0.081497 Br\n0.918503 0.080998 0.264345 Br\n0.595306 0.750000 0.904694 Br\n0.750000 0.904694 0.595306 Br\n0.580998 0.418503 0.764345 Br\n0.250000 0.095306 0.404694 Br\n0.764345 0.580998 0.418503 Br\n0.735655 0.081497 0.919002 Br\n0.080998 0.264345 0.918503 Br\n0.419002 0.581497 0.235655 Br\n0.581497 0.235655 0.419002 Br\n0.904694 0.595306 0.750000 Br\n0.264345 0.918503 0.080998 Br\n0.081497 0.919002 0.735655 Br\n",
"nsites": 28,
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"density": 4.195472857231442,
"density_atomic": 0.024637420121939906,
"volume": 1136.4826293263425,
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"formula_full": "Cs6 Tb4 Br18",
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"updated_at": "2021-11-28T01:37:31.555000Z",
"spacegroup": 167
},
{
"id": "mp-1189263",
"created_at": "2022-09-04T14:46:29.685850Z",
"structure_string": "Pd2 N4 O12\n1.0\n4.909907 0.000000 0.000000\n0.000000 6.199307 0.000000\n-2.415459 0.000000 7.898674\nPd N O\n2 4 12\ndirect\n0.000000 0.000000 0.000000 Pd\n0.000000 0.500000 0.500000 Pd\n0.718763 0.315323 0.175833 N\n0.718763 0.184677 0.675833 N\n0.281237 0.684677 0.824167 N\n0.281237 0.815323 0.324167 N\n0.690390 0.191087 0.046275 O\n0.690390 0.308913 0.546275 O\n0.309610 0.808913 0.953725 O\n0.309610 0.691087 0.453725 O\n0.965790 0.313453 0.290867 O\n0.965790 0.186547 0.790867 O\n0.034210 0.686547 0.709133 O\n0.034210 0.813453 0.209133 O\n0.517713 0.426229 0.184640 O\n0.517713 0.073771 0.684640 O\n0.482287 0.573771 0.815360 O\n0.482287 0.926229 0.315360 O\n",
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"density": 3.1830769403406274,
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"volume": 240.42000377652062,
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"formula_full": "Pd2 N4 O12",
"formula_reduced": "Pd(NO3)2",
"formula_anonymous": "AB2C6",
"energy": -116.69401785,
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"spacegroup": 14
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{
"id": "mp-1268088",
"created_at": "2022-09-04T14:46:25.588392Z",
"structure_string": "Ba1 Al1 Cu1 Ag1 O5\n1.0\n3.895576 0.048505 0.527278\n0.037387 4.523764 0.062916\n1.266752 0.209826 7.206732\nBa Al Cu Ag O\n1 1 1 1 5\ndirect\n0.980986 0.011453 0.991574 Ba\n0.971904 0.130529 0.460760 Al\n0.395649 0.513425 0.262611 Cu\n0.559482 0.530209 0.701053 Ag\n0.191686 0.440006 0.533453 O\n0.647552 0.015954 0.678443 O\n0.864025 0.388178 0.282800 O\n0.308356 0.945878 0.283191 O\n0.580357 0.524365 0.994032 O\n",
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"formula_full": "Ba1 Al1 Cu1 Ag1 O5",
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{
"id": "mp-864625",
"created_at": "2022-09-04T14:46:25.592239Z",
"structure_string": "Ho2 Ir1 Rh1\n1.0\n0.000000 3.415281 3.415281\n3.415281 0.000000 3.415281\n3.415281 3.415281 0.000000\nHo Ir Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ho\n0.750000 0.750000 0.750000 Ho\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Rh\n",
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{
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{
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"created_at": "2022-09-04T14:46:24.627825Z",
"structure_string": "Ti1 Si1 Tc2\n1.0\n0.000000 3.037853 3.037853\n3.037853 0.000000 3.037853\n3.037853 3.037853 0.000000\nTi Si Tc\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Si\n0.250000 0.250000 0.250000 Tc\n0.750000 0.750000 0.750000 Tc\n",
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{
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"structure_string": "Zn4 Hg4 As4 H4 O20\n1.0\n6.427268 0.000000 0.000000\n0.000000 7.761684 0.000000\n0.000000 0.000000 8.838156\nZn Hg As H O\n4 4 4 4 20\ndirect\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.500000 Zn\n0.500000 0.000000 0.000000 Zn\n0.000000 0.000000 0.000000 Zn\n0.250000 0.886794 0.324895 Hg\n0.750000 0.113206 0.675105 Hg\n0.250000 0.386794 0.175105 Hg\n0.750000 0.613206 0.824895 Hg\n0.250000 0.860618 0.678184 As\n0.750000 0.139382 0.321816 As\n0.250000 0.360618 0.821816 As\n0.750000 0.639382 0.178184 As\n0.250000 0.740633 0.042772 H\n0.750000 0.259367 0.957228 H\n0.250000 0.240633 0.457228 H\n0.750000 0.759367 0.542772 H\n0.250000 0.860932 0.080475 O\n0.750000 0.139068 0.919525 O\n0.250000 0.360932 0.419525 O\n0.750000 0.639068 0.580475 O\n0.250000 0.674099 0.568506 O\n0.750000 0.325901 0.431494 O\n0.250000 0.174099 0.931494 O\n0.750000 0.825901 0.068506 O\n0.974297 0.626266 0.284743 O\n0.474297 0.373734 0.715257 O\n0.525703 0.126266 0.215257 O\n0.025703 0.873734 0.784743 O\n0.025703 0.373734 0.715257 O\n0.525703 0.626266 0.284743 O\n0.474297 0.873734 0.784743 O\n0.974297 0.126266 0.215257 O\n0.750000 0.978154 0.460652 O\n0.250000 0.021846 0.539348 O\n0.750000 0.478154 0.039348 O\n0.250000 0.521846 0.960652 O\n",
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{
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"structure_string": "Zn4 Si4 N8\n1.0\n2.763423 -5.813773 0.000000\n2.763423 5.813773 0.000000\n0.000000 0.000000 5.637988\nZn Si N\n4 4 8\ndirect\n0.328501 0.671499 0.071013 Zn\n0.671499 0.328501 0.928987 Zn\n0.171499 0.828501 0.571013 Zn\n0.828501 0.171499 0.428987 Zn\n0.079684 0.920316 0.134273 Si\n0.920316 0.079684 0.865727 Si\n0.420316 0.579684 0.634273 Si\n0.579684 0.420316 0.365727 Si\n0.431794 0.568206 0.330118 N\n0.568206 0.431794 0.669882 N\n0.068206 0.931794 0.830118 N\n0.931794 0.068206 0.169882 N\n0.907773 0.592227 0.250000 N\n0.592227 0.907773 0.750000 N\n0.092227 0.407773 0.750000 N\n0.407773 0.092227 0.250000 N\n",
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{
"id": "mp-1194734",
"created_at": "2022-09-04T14:46:39.146444Z",
"structure_string": "Sc2 H24 N6 O6 F12\n1.0\n5.829869 3.365876 4.014645\n-5.829869 3.365876 4.014645\n0.000000 -6.731753 4.014645\nSc H N O F\n2 24 6 6 12\ndirect\n0.946547 0.946547 0.946547 Sc\n0.446547 0.446547 0.446547 Sc\n0.309467 0.090961 0.871549 H\n0.090961 0.871549 0.309467 H\n0.871549 0.309467 0.090961 H\n0.809467 0.371549 0.590961 H\n0.371549 0.590961 0.809467 H\n0.590961 0.809467 0.371549 H\n0.402870 0.091468 0.614026 H\n0.091468 0.614026 0.402870 H\n0.614026 0.402870 0.091468 H\n0.902870 0.114026 0.591468 H\n0.114026 0.591468 0.902870 H\n0.591468 0.902870 0.114026 H\n0.398549 0.883118 0.667488 H\n0.883118 0.667488 0.398549 H\n0.667488 0.398549 0.883118 H\n0.898549 0.167488 0.383118 H\n0.167488 0.383118 0.898549 H\n0.383118 0.898549 0.167488 H\n0.589838 0.013061 0.696218 H\n0.013061 0.696218 0.589838 H\n0.696218 0.589838 0.013061 H\n0.089838 0.196218 0.513061 H\n0.196218 0.513061 0.089838 H\n0.513061 0.089838 0.196218 H\n0.455467 0.009843 0.698689 N\n0.009843 0.698689 0.455467 N\n0.698689 0.455467 0.009843 N\n0.955467 0.198689 0.509843 N\n0.198689 0.509843 0.955467 N\n0.509843 0.955467 0.198689 N\n0.437058 0.072044 0.871445 O\n0.072044 0.871445 0.437058 O\n0.871445 0.437058 0.072044 O\n0.937058 0.371445 0.572044 O\n0.371445 0.572044 0.937058 O\n0.572044 0.937058 0.371445 O\n0.130562 0.125888 0.879404 F\n0.125888 0.879404 0.130562 F\n0.879404 0.130562 0.125888 F\n0.630562 0.379404 0.625888 F\n0.379404 0.625888 0.630562 F\n0.625888 0.630562 0.379404 F\n0.797572 0.018913 0.743284 F\n0.018913 0.743284 0.797572 F\n0.743284 0.797572 0.018913 F\n0.297572 0.243284 0.518913 F\n0.243284 0.518913 0.297572 F\n0.518913 0.297572 0.243284 F\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Sc",
"H",
"N",
"O",
"F"
],
"chemical_system": "F-H-N-O-Sc",
"density": 1.83427281227931,
"density_atomic": 0.10578270157249262,
"volume": 472.6670736966869,
"volume_molar": 5.692935300837485,
"formula_full": "Sc2 H24 N6 O6 F12",
"formula_reduced": "ScH12N3(OF2)3",
"formula_anonymous": "AB3C3D6E12",
"energy": -273.49203501,
"energy_per_atom": -5.4698407002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -261.66003501,
"band_gap": 6.0166,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008084,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.249000Z",
"spacegroup": 161
}
]
}