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{
"id": "mp-1184501",
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"formula_full": "Tb16 N24",
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{
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"structure_string": "Sr2 Cu4 O4\n1.0\n-2.761271 2.761271 4.927808\n2.761271 -2.761271 4.927808\n2.761271 2.761271 -4.927808\nSr Cu O\n2 4 4\ndirect\n0.250000 0.750000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.875000 0.625000 0.750000 Cu\n0.875000 0.125000 0.750000 Cu\n0.875000 0.125000 0.250000 Cu\n0.375000 0.125000 0.250000 Cu\n0.250586 0.250586 0.000000 O\n0.000586 0.500586 0.500000 O\n0.499414 0.999414 0.500000 O\n0.749414 0.749414 0.000000 O\n",
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"volume": 150.29060515234573,
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"formula_full": "Sr2 Cu4 O4",
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{
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{
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"formula_full": "Tm1 Sc1 Pd2",
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"spacegroup": 225
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{
"id": "mp-755275",
"created_at": "2022-09-04T14:46:54.658939Z",
"structure_string": "Li2 Fe2 Ni2 O8\n1.0\n-2.831516 2.871914 4.364807\n2.831516 -2.871914 4.364807\n2.831516 2.871914 -4.364807\nLi Fe Ni O\n2 2 2 8\ndirect\n0.118236 0.868236 0.250000 Li\n0.881764 0.131764 0.750000 Li\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.255259 0.278070 0.522811 O\n0.265483 0.736319 0.529164 O\n0.707155 0.736319 0.970836 O\n0.255259 0.732448 0.977189 O\n0.744741 0.267552 0.022811 O\n0.734517 0.263681 0.470836 O\n0.292845 0.263681 0.029164 O\n0.744741 0.721930 0.477189 O\n",
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"volume": 141.9761801067741,
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"formula_full": "Li2 Fe2 Ni2 O8",
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{
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"structure_string": "Eu2 Al4 Cl16\n1.0\n7.059359 0.000000 0.000000\n0.000000 7.595580 0.000000\n0.000000 1.008323 12.787993\nEu Al Cl\n2 4 16\ndirect\n0.841527 0.500000 0.750000 Eu\n0.158473 0.500000 0.250000 Eu\n0.260461 0.677551 0.580284 Al\n0.739539 0.677551 0.080284 Al\n0.739539 0.322449 0.419716 Al\n0.260461 0.322449 0.919716 Al\n0.820807 0.405050 0.115621 Cl\n0.820807 0.594950 0.384379 Cl\n0.302780 0.736465 0.414089 Cl\n0.302780 0.263535 0.085911 Cl\n0.697220 0.263535 0.585911 Cl\n0.697220 0.736465 0.914089 Cl\n0.026136 0.825918 0.637950 Cl\n0.026136 0.174082 0.862050 Cl\n0.973864 0.174082 0.362050 Cl\n0.973864 0.825918 0.137950 Cl\n0.523573 0.739228 0.655554 Cl\n0.523573 0.260772 0.844446 Cl\n0.476427 0.260772 0.344446 Cl\n0.476427 0.739228 0.155554 Cl\n0.179193 0.405050 0.615621 Cl\n0.179193 0.594950 0.884379 Cl\n",
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{
"id": "mp-1219704",
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"structure_string": "Pr1 Sm1 Se1 S1\n1.0\n4.148754 0.000000 0.000000\n0.000000 4.148754 0.000000\n0.000000 0.000000 5.852230\nPr Sm Se S\n1 1 1 1\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Sm\n0.500000 0.500000 0.000000 Se\n0.000000 0.000000 0.500000 S\n",
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{
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"structure_string": "Mg4 Cr4 O8\n1.0\n3.048272 0.000000 0.000000\n0.246700 8.102013 0.000000\n0.843023 0.074890 8.557943\nMg Cr O\n4 4 8\ndirect\n0.831936 0.918447 0.265557 Mg\n0.168064 0.081553 0.734443 Mg\n0.253654 0.262550 0.109337 Mg\n0.746346 0.737450 0.890663 Mg\n0.490563 0.757496 0.577112 Cr\n0.224159 0.587642 0.197475 Cr\n0.775841 0.412358 0.802525 Cr\n0.509437 0.242504 0.422888 Cr\n0.968592 0.243459 0.576917 O\n0.272195 0.602514 0.790893 O\n0.727805 0.397486 0.209107 O\n0.031408 0.756541 0.423083 O\n0.680714 0.922098 0.748030 O\n0.736232 0.739643 0.116123 O\n0.319286 0.077902 0.251970 O\n0.263768 0.260357 0.883877 O\n",
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{
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"structure_string": "Rb2 Fe4 O7\n1.0\n2.682920 -4.646954 0.000000\n2.682920 4.646954 0.000000\n0.000000 0.000000 7.056320\nRb Fe O\n2 4 7\ndirect\n0.333333 0.666667 0.000000 Rb\n0.666667 0.333333 0.000000 Rb\n0.000000 0.000000 0.272923 Fe\n0.000000 0.000000 0.727077 Fe\n0.333333 0.666667 0.500000 Fe\n0.666667 0.333333 0.500000 Fe\n0.000000 0.650442 0.339462 O\n0.000000 0.349558 0.660538 O\n0.000000 0.000000 0.000000 O\n0.349558 0.349558 0.339462 O\n0.650442 0.650442 0.660538 O\n0.349558 0.000000 0.660538 O\n0.650442 0.000000 0.339462 O\n",
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{
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{
"id": "mp-627029",
"created_at": "2022-09-04T14:46:56.859163Z",
"structure_string": "Ba8 H16 O16\n1.0\n8.227623 0.000000 0.000000\n0.000000 7.086551 0.000000\n0.000000 5.229606 9.063282\nBa H O\n8 16 16\ndirect\n0.880087 0.325172 0.925661 Ba\n0.619913 0.325172 0.425661 Ba\n0.119913 0.674828 0.074339 Ba\n0.380087 0.674828 0.574339 Ba\n0.963194 0.928040 0.345808 Ba\n0.536806 0.928040 0.845808 Ba\n0.036806 0.071960 0.654192 Ba\n0.463194 0.071960 0.154192 Ba\n0.103640 0.652880 0.716645 H\n0.396360 0.652880 0.216645 H\n0.896360 0.347120 0.283355 H\n0.603640 0.347120 0.783355 H\n0.191090 0.228998 0.197893 H\n0.308910 0.228998 0.697893 H\n0.808910 0.771002 0.802107 H\n0.691090 0.771002 0.302107 H\n0.196833 0.178279 0.928578 H\n0.303167 0.178279 0.428578 H\n0.803167 0.821721 0.071422 H\n0.696833 0.821721 0.571422 H\n0.176142 0.558721 0.375941 H\n0.323858 0.558721 0.875941 H\n0.823858 0.441279 0.624059 H\n0.676142 0.441279 0.124059 H\n0.040816 0.688691 0.627092 O\n0.459184 0.688691 0.127092 O\n0.959184 0.311309 0.372908 O\n0.540816 0.311309 0.872908 O\n0.140009 0.257753 0.104102 O\n0.359991 0.257753 0.604102 O\n0.859991 0.742247 0.895898 O\n0.640009 0.742247 0.395898 O\n0.169310 0.106374 0.872831 O\n0.330690 0.106374 0.372831 O\n0.830690 0.893626 0.127169 O\n0.669310 0.893626 0.627169 O\n0.218129 0.707637 0.320442 O\n0.281871 0.707637 0.820442 O\n0.781871 0.292363 0.679558 O\n0.718129 0.292363 0.179558 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ba",
"H",
"O"
],
"chemical_system": "Ba-H-O",
"density": 4.3073217261708905,
"density_atomic": 0.075694652178534,
"volume": 528.4389167368877,
"volume_molar": 7.955833849128645,
"formula_full": "Ba8 H16 O16",
"formula_reduced": "Ba(HO)2",
"formula_anonymous": "AB2C2",
"energy": -229.27852029,
"energy_per_atom": -5.73196300725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.28652029,
"band_gap": 4.1979,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005572,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.350000Z",
"spacegroup": 14
}
]
}