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{
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"elements": [
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"chemical_system": "O-Si",
"density": 1.4590351241079755,
"density_atomic": 0.04387093580618596,
"volume": 4376.473774077263,
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"updated_at": "2021-11-28T01:34:54.955000Z",
"spacegroup": 131
},
{
"id": "mp-686230",
"created_at": "2022-09-04T14:43:12.934105Z",
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{
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"elements": [
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"updated_at": "2021-11-28T01:37:11.720000Z",
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{
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"elements": [
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"total_magnetization": 1.86e-05,
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"updated_at": "2021-11-28T01:36:37.918000Z",
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P\n0.167753 0.453849 0.229481 P\n0.229481 0.167753 0.453849 P\n0.832247 0.953849 0.270519 P\n0.332247 0.546151 0.729481 P\n0.270519 0.832247 0.953849 P\n0.546151 0.729481 0.332247 P\n0.953849 0.270519 0.832247 P\n0.453849 0.229481 0.167753 P\n0.980702 0.420478 0.285713 P\n0.285713 0.980702 0.420478 P\n0.420478 0.285713 0.980702 P\n0.079522 0.714287 0.480702 P\n0.785713 0.519298 0.579522 P\n0.579522 0.785713 0.519298 P\n0.214287 0.019298 0.920478 P\n0.714287 0.480702 0.079522 P\n0.920478 0.214287 0.019298 P\n0.480702 0.079522 0.714287 P\n0.019298 0.920478 0.214287 P\n0.519298 0.579522 0.785713 P\n0.019298 0.579522 0.714287 P\n0.714287 0.019298 0.579522 P\n0.579522 0.714287 0.019298 P\n0.920478 0.285713 0.519298 P\n0.214287 0.480702 0.420478 P\n0.420478 0.214287 0.480702 P\n0.785713 0.980702 0.079522 P\n0.285713 0.519298 0.920478 P\n0.079522 0.785713 0.980702 P\n0.519298 0.920478 0.285713 P\n0.980702 0.079522 0.785713 P\n0.480702 0.420478 0.214287 P\n0.814575 0.314575 0.185425 In\n0.185425 0.814575 0.314575 In\n0.314575 0.185425 0.814575 In\n0.685425 0.685425 0.685425 In\n0.185425 0.685425 0.814575 In\n0.814575 0.185425 0.685425 In\n0.685425 0.814575 0.185425 In\n0.314575 0.314575 0.314575 In\n0.000000 0.000000 0.000000 In\n0.500000 0.000000 0.500000 In\n0.500000 0.500000 0.000000 In\n0.000000 0.500000 0.500000 In\n0.159088 0.159088 0.159088 Cs\n0.340912 0.840912 0.659088 Cs\n0.659088 0.340912 0.840912 Cs\n0.840912 0.659088 0.340912 Cs\n0.840912 0.840912 0.840912 Cs\n0.659088 0.159088 0.340912 Cs\n0.340912 0.659088 0.159088 Cs\n0.159088 0.340912 0.659088 Cs\n0.000000 0.500000 0.000000 Cs\n0.000000 0.000000 0.500000 Cs\n0.500000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n",
"nsites": 216,
"nelements": 4,
"elements": [
"O",
"P",
"In",
"Cs"
],
"chemical_system": "Cs-In-O-P",
"density": 3.2029753942522228,
"density_atomic": 0.06160235544100116,
"volume": 3506.359431448545,
"volume_molar": 9.7758287274707,
"formula_full": "Cs12 In12 P48 O144",
"formula_reduced": "CsIn(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -1576.14421453,
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"total_magnetization": 1e-06,
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"updated_at": "2021-11-28T01:37:53.416000Z",
"spacegroup": 205
},
{
"id": "mp-15250",
"created_at": "2022-09-04T14:42:07.193583Z",
"structure_string": "Na16 Cd16 P48 O144\n1.0\n14.915079 0.000000 0.000000\n0.000000 14.920342 0.000000\n0.000000 0.000000 15.016582\nO Na P Cd\n144 16 48 16\ndirect\n0.522847 0.515320 0.653722 O\n0.022847 0.484680 0.846278 O\n0.977153 0.015320 0.346278 O\n0.477153 0.984680 0.153722 O\n0.519027 0.373713 0.739336 O\n0.019027 0.626287 0.760664 O\n0.980973 0.873713 0.260664 O\n0.480973 0.126287 0.239336 O\n0.375920 0.449280 0.697686 O\n0.875920 0.550720 0.802314 O\n0.124080 0.949280 0.302314 O\n0.624080 0.050720 0.197686 O\n0.475846 0.516646 0.821107 O\n0.975846 0.483354 0.678893 O\n0.024154 0.016646 0.178893 O\n0.524154 0.983354 0.321107 O\n0.460481 0.301537 0.877622 O\n0.960481 0.698463 0.622378 O\n0.039519 0.801537 0.122378 O\n0.539519 0.198463 0.377622 O\n0.579977 0.225815 0.778334 O\n0.079977 0.774185 0.721666 O\n0.920023 0.725815 0.221666 O\n0.420023 0.274185 0.278334 O\n0.411798 0.240090 0.731197 O\n0.911798 0.759910 0.768803 O\n0.088202 0.740090 0.268803 O\n0.588202 0.259910 0.231197 O\n0.375670 0.230289 0.004688 O\n0.875670 0.769711 0.495312 O\n0.124330 0.730289 0.995312 O\n0.624330 0.269711 0.504688 O\n0.527655 0.174211 0.974154 O\n0.027655 0.825789 0.525846 O\n0.972345 0.674211 0.025846 O\n0.472345 0.325789 0.474154 O\n0.505111 0.338324 0.031191 O\n0.005111 0.661676 0.468809 O\n0.994889 0.838324 0.968809 O\n0.494889 0.161676 0.531191 O\n0.235383 0.222014 0.092052 O\n0.735383 0.777986 0.407948 O\n0.264617 0.722014 0.907948 O\n0.764617 0.277986 0.592052 O\n0.232265 0.275557 0.926400 O\n0.732265 0.724443 0.573600 O\n0.267735 0.775557 0.073600 O\n0.767735 0.224443 0.426400 O\n0.298355 0.371639 0.053309 O\n0.798355 0.628361 0.446691 O\n0.201645 0.871639 0.946691 O\n0.701645 0.128361 0.553309 O\n0.265856 0.518882 0.124052 O\n0.765856 0.481118 0.375948 O\n0.234144 0.018882 0.875948 O\n0.734144 0.981118 0.624052 O\n0.343737 0.514287 0.977175 O\n0.843737 0.485713 0.522825 O\n0.156263 0.014287 0.022825 O\n0.656263 0.985713 0.477175 O\n0.174395 0.472749 0.988879 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O\n0.667767 0.470631 0.021918 O\n0.165166 0.977661 0.510404 O\n0.665166 0.022339 0.989596 O\n0.334834 0.477661 0.489596 O\n0.834834 0.522339 0.010404 O\n0.268713 0.989631 0.375483 O\n0.768713 0.010369 0.124517 O\n0.231287 0.489631 0.624517 O\n0.731287 0.510369 0.875483 O\n0.221556 0.075513 0.236794 O\n0.721556 0.924487 0.263206 O\n0.278444 0.575513 0.763206 O\n0.778444 0.424487 0.736794 O\n0.269779 0.907316 0.231945 O\n0.769779 0.092684 0.268055 O\n0.230221 0.407316 0.768055 O\n0.730221 0.592684 0.731945 O\n0.993673 0.998964 0.004013 Na\n0.493673 0.001036 0.495987 Na\n0.506327 0.498964 0.995987 Na\n0.006327 0.501036 0.504013 Na\n0.004484 0.504921 0.002034 Na\n0.504484 0.495079 0.497966 Na\n0.495516 1.004921 0.997966 Na\n0.995516 -0.004921 0.502034 Na\n0.743753 0.256186 0.749942 Na\n0.243753 0.743814 0.750058 Na\n0.756247 0.756186 0.250058 Na\n0.256247 0.243814 0.249942 Na\n0.741004 0.754613 0.754879 Na\n0.241004 0.245387 0.745121 Na\n0.758996 0.254613 0.245121 Na\n0.258996 0.745387 0.254879 Na\n0.476025 0.472198 0.731312 P\n0.976025 0.527802 0.768688 P\n0.023975 0.972198 0.268688 P\n0.523975 0.027802 0.231312 P\n0.493098 0.276568 0.778116 P\n0.993098 0.723432 0.721884 P\n0.006902 0.776568 0.221884 P\n0.506902 0.223432 0.278116 P\n0.475020 0.259755 0.975904 P\n0.975020 0.740245 0.524096 P\n0.024980 0.759755 0.024096 P\n0.524980 0.240245 0.475904 P\n0.276979 0.272423 0.016024 P\n0.776979 0.727577 0.483976 P\n0.223021 0.772423 0.983976 P\n0.723021 0.227577 0.516024 P\n0.267708 0.472206 0.027409 P\n0.767708 0.527794 0.472591 P\n0.232292 0.972206 0.972591 P\n0.732292 0.027793 0.527409 P\n0.226282 0.494690 0.221093 P\n0.726282 0.505310 0.278907 P\n0.273718 0.994690 0.778907 P\n0.773718 0.005310 0.721093 P\n0.026619 0.474031 0.232560 P\n0.526619 0.525969 0.267440 P\n0.473381 0.974031 0.767440 P\n0.973381 0.025969 0.732560 P\n0.010399 0.275876 0.275554 P\n0.510399 0.724124 0.224446 P\n0.489601 0.775876 0.724446 P\n0.989601 0.224124 0.775554 P\n0.025755 0.264747 0.474389 P\n0.525755 0.735253 0.025611 P\n0.474245 0.764747 0.525611 P\n0.974245 0.235253 0.974389 P\n0.224189 0.226610 0.489210 P\n0.724189 0.773390 0.010790 P\n0.275811 0.726610 0.510790 P\n0.775811 0.273390 0.989210 P\n0.244304 0.027247 0.473072 P\n0.744304 0.972753 0.026928 P\n0.255696 0.527247 0.526928 P\n0.755696 0.472753 0.973072 P\n0.223684 0.983756 0.278242 P\n0.723684 0.016244 0.221758 P\n0.276316 0.483756 0.721758 P\n0.776316 0.516244 0.778242 P\n0.634647 0.117517 0.876107 Cd\n0.134647 0.882483 0.623893 Cd\n0.865353 0.617517 0.123893 Cd\n0.365353 0.382483 0.376107 Cd\n0.376781 0.625127 0.875181 Cd\n0.876781 0.374873 0.624819 Cd\n0.123219 0.125127 0.124819 Cd\n0.623219 0.874873 0.375181 Cd\n0.627494 0.621048 0.623763 Cd\n0.127494 0.378952 0.876237 Cd\n0.872506 0.121048 0.376237 Cd\n0.372506 0.878952 0.123763 Cd\n0.884515 0.868392 0.870975 Cd\n0.384515 0.131608 0.629025 Cd\n0.615485 0.368392 0.129025 Cd\n0.115485 0.631608 0.370975 Cd\n",
"nsites": 224,
"nelements": 4,
"elements": [
"O",
"Na",
"P",
"Cd"
],
"chemical_system": "Cd-Na-O-P",
"density": 2.9600981846533267,
"density_atomic": 0.06703052028069988,
"volume": 3341.761320991811,
"volume_molar": 8.984177259525103,
"formula_full": "Na16 Cd16 P48 O144",
"formula_reduced": "NaCd(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -1573.43996388,
"energy_per_atom": -7.024285553035715,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -1474.51196388,
"band_gap": 4.6856,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.242000Z",
"spacegroup": 19
}
]
}