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{
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{
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"structure_string": "Rb4 Ag4 O4\n1.0\n-5.120466 5.120466 2.951668\n5.120466 -5.120466 2.951668\n5.120466 5.120466 -2.951668\nRb Ag O\n4 4 4\ndirect\n0.814916 0.500000 0.314916 Rb\n0.500000 0.185084 0.685084 Rb\n0.500000 0.814916 0.314916 Rb\n0.185084 0.500000 0.685084 Rb\n0.855734 0.855734 0.711468 Ag\n0.855734 0.144266 0.000000 Ag\n0.144266 0.855734 0.000000 Ag\n0.144266 0.144266 0.288532 Ag\n0.288155 0.000000 0.288155 O\n0.000000 0.711845 0.711845 O\n0.000000 0.288155 0.288155 O\n0.711845 0.000000 0.711845 O\n",
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{
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"structure_string": "Sr2 In1 Bi1 O6\n1.0\n0.000000 -4.231700 -4.231700\n4.231700 0.000000 -4.231700\n4.231700 -4.231700 0.000000\nSr In Bi O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Bi\n0.751606 0.248394 0.248394 O\n0.248394 0.751606 0.751606 O\n0.751606 0.248394 0.751606 O\n0.248394 0.751606 0.248394 O\n0.751606 0.751606 0.248394 O\n0.248394 0.248394 0.751606 O\n",
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{
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"structure_string": "Nb10 Si6 P2\n1.0\n3.877616 -6.716227 0.000000\n3.877616 6.716227 0.000000\n0.000000 0.000000 5.479474\nNb Si P\n10 6 2\ndirect\n0.666667 0.333333 0.000000 Nb\n0.333333 0.666667 0.000000 Nb\n0.333333 0.666667 0.500000 Nb\n0.666667 0.333333 0.500000 Nb\n0.737020 0.737020 0.750000 Nb\n0.262980 0.000000 0.750000 Nb\n0.000000 0.262980 0.750000 Nb\n0.262980 0.262980 0.250000 Nb\n0.737020 0.000000 0.250000 Nb\n0.000000 0.737020 0.250000 Nb\n0.400417 0.400417 0.750000 Si\n0.599583 0.000000 0.750000 Si\n0.000000 0.599583 0.750000 Si\n0.599583 0.599583 0.250000 Si\n0.400417 0.000000 0.250000 Si\n0.000000 0.400417 0.250000 Si\n0.000000 0.000000 0.000000 P\n0.000000 0.000000 0.500000 P\n",
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"formula_full": "Nb10 Si6 P2",
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"spacegroup": 193
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{
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"structure_string": "Ba2 Sn1 O16\n1.0\n6.844360 0.000000 0.000000\n-0.917653 7.786265 0.000000\n-2.967116 -3.525180 6.813616\nBa Sn O\n2 1 16\ndirect\n0.630898 0.036981 0.304048 Ba\n0.369102 0.963019 0.695952 Ba\n0.000000 0.000000 0.000000 Sn\n0.799113 0.896133 0.677023 O\n0.200887 0.103867 0.322977 O\n0.128530 0.283827 0.844176 O\n0.871470 0.716173 0.155824 O\n0.271245 0.983852 0.987104 O\n0.728755 0.016148 0.012896 O\n0.648327 0.233564 0.684181 O\n0.351673 0.766436 0.315819 O\n0.737857 0.432772 0.564523 O\n0.262143 0.567228 0.435477 O\n0.894662 0.874513 0.558316 O\n0.105338 0.125487 0.441684 O\n0.325890 0.583261 0.304612 O\n0.674110 0.416739 0.695388 O\n0.179094 0.453286 0.873954 O\n0.820906 0.546714 0.126046 O\n",
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{
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"structure_string": "Li2 Nb2 O4\n1.0\n1.469123 -2.544596 0.000000\n1.469123 2.544596 0.000000\n0.000000 0.000000 10.596158\nLi Nb O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.333333 0.666667 0.750000 Nb\n0.666667 0.333333 0.250000 Nb\n0.333333 0.666667 0.123279 O\n0.333333 0.666667 0.376721 O\n0.666667 0.333333 0.623279 O\n0.666667 0.333333 0.876721 O\n",
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"updated_at": "2021-11-28T01:36:16.227000Z",
"spacegroup": 4
},
{
"id": "mp-1200806",
"created_at": "2022-09-04T14:43:33.701614Z",
"structure_string": "Zn12 P8 H32 O48\n1.0\n5.080636 0.000000 0.000000\n0.000000 10.825730 0.000000\n0.000000 0.000000 18.693097\nZn P H O\n12 8 32 48\ndirect\n0.283753 0.644376 0.997912 Zn\n0.216247 0.144376 0.502088 Zn\n0.716247 0.355624 0.497912 Zn\n0.783753 0.855624 0.002088 Zn\n0.716247 0.355624 0.002088 Zn\n0.783753 0.855624 0.497912 Zn\n0.283753 0.644376 0.502088 Zn\n0.216247 0.144376 0.997912 Zn\n0.919335 0.733765 0.250000 Zn\n0.580665 0.233765 0.250000 Zn\n0.080665 0.266235 0.750000 Zn\n0.419335 0.766235 0.750000 Zn\n0.769973 0.602982 0.094907 P\n0.730027 0.102982 0.405093 P\n0.230027 0.397018 0.594907 P\n0.269973 0.897018 0.905093 P\n0.230027 0.397018 0.905093 P\n0.269973 0.897018 0.594907 P\n0.769973 0.602982 0.405093 P\n0.730027 0.102982 0.094907 P\n0.373268 0.610505 0.290617 H\n0.126732 0.110505 0.209383 H\n0.626732 0.389495 0.790617 H\n0.873268 0.889495 0.709383 H\n0.626732 0.389495 0.709383 H\n0.873268 0.889495 0.790617 H\n0.373268 0.610505 0.209383 H\n0.126732 0.110505 0.290617 H\n0.462831 0.869836 0.250000 H\n0.037169 0.369836 0.250000 H\n0.537169 0.130164 0.750000 H\n0.962831 0.630164 0.750000 H\n0.684295 0.970546 0.250000 H\n0.815705 0.470546 0.250000 H\n0.315705 0.029454 0.750000 H\n0.184295 0.529454 0.750000 H\n0.045246 0.889553 0.141835 H\n0.454754 0.389553 0.358165 H\n0.954754 0.110447 0.641835 H\n0.545246 0.610447 0.858165 H\n0.954754 0.110447 0.858165 H\n0.545246 0.610447 0.641835 H\n0.045246 0.889553 0.358165 H\n0.454754 0.389553 0.141835 H\n0.173064 0.758204 0.134418 H\n0.326936 0.258204 0.365582 H\n0.826936 0.241796 0.634418 H\n0.673064 0.741796 0.865582 H\n0.826936 0.241796 0.865582 H\n0.673064 0.741796 0.634418 H\n0.173064 0.758204 0.365582 H\n0.326936 0.258204 0.134418 H\n0.631821 0.696265 0.040437 O\n0.868179 0.196265 0.459563 O\n0.368179 0.303735 0.540437 O\n0.131821 0.803735 0.959563 O\n0.368179 0.303735 0.959563 O\n0.131821 0.803735 0.540437 O\n0.631821 0.696265 0.459563 O\n0.868179 0.196265 0.040437 O\n0.344239 0.526915 0.922060 O\n0.155761 0.026915 0.577940 O\n0.655761 0.473085 0.422060 O\n0.844239 0.973085 0.077940 O\n0.655761 0.473085 0.077940 O\n0.844239 0.973085 0.422060 O\n0.344239 0.526915 0.577940 O\n0.155761 0.026915 0.922060 O\n0.070662 0.612510 0.082088 O\n0.429338 0.112510 0.417912 O\n0.929338 0.387490 0.582088 O\n0.570662 0.887490 0.917912 O\n0.929338 0.387490 0.917912 O\n0.570662 0.887490 0.582088 O\n0.070662 0.612510 0.417912 O\n0.429338 0.112510 0.082088 O\n0.703727 0.635435 0.172492 O\n0.796273 0.135435 0.327508 O\n0.296273 0.364565 0.672492 O\n0.203727 0.864565 0.827508 O\n0.296273 0.364565 0.827508 O\n0.203727 0.864565 0.672492 O\n0.703727 0.635435 0.327508 O\n0.796273 0.135435 0.172492 O\n0.248367 0.603096 0.250000 O\n0.251633 0.103096 0.250000 O\n0.751633 0.396904 0.750000 O\n0.748367 0.896904 0.750000 O\n0.653240 0.881480 0.250000 O\n0.846760 0.381480 0.250000 O\n0.346760 0.118520 0.750000 O\n0.153240 0.618520 0.750000 O\n0.147972 0.826674 0.168590 O\n0.352028 0.326674 0.331410 O\n0.852028 0.173326 0.668590 O\n0.647972 0.673326 0.831410 O\n0.852028 0.173326 0.831410 O\n0.647972 0.673326 0.668590 O\n0.147972 0.826674 0.331410 O\n0.352028 0.326674 0.168590 O\n",
"nsites": 100,
"nelements": 4,
"elements": [
"Zn",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Zn",
"density": 2.960307840184191,
"density_atomic": 0.09726206095743278,
"volume": 1028.150123651662,
"volume_molar": 6.191664767041714,
"formula_full": "Zn12 P8 H32 O48",
"formula_reduced": "Zn3P2(H2O3)4",
"formula_anonymous": "A2B3C8D12",
"energy": -587.03178951,
"energy_per_atom": -5.8703178950999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -554.05578951,
"band_gap": 3.7539,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002418,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.756000Z",
"spacegroup": 62
}
]
}