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{
"id": "mp-1021688",
"created_at": "2022-09-04T14:48:09.044340Z",
"structure_string": "Mg12 Nb2 V2\n1.0\n5.006610 0.000000 0.000000\n0.000000 6.018649 0.000000\n0.000000 0.000000 10.879116\nMg Nb V\n12 2 2\ndirect\n0.500000 0.251868 0.418806 Mg\n0.500000 0.748132 0.418806 Mg\n0.000000 0.748511 0.088847 Mg\n0.000000 0.251489 0.088847 Mg\n0.000000 0.000000 0.324887 Mg\n0.000000 0.500000 0.324285 Mg\n0.500000 0.751868 0.918806 Mg\n0.500000 0.248132 0.918806 Mg\n0.000000 0.248511 0.588847 Mg\n0.000000 0.751489 0.588847 Mg\n0.000000 0.500000 0.824887 Mg\n0.000000 0.000000 0.824285 Mg\n0.500000 0.500000 0.168151 Nb\n0.500000 0.000000 0.668151 Nb\n0.500000 0.000000 0.167367 V\n0.500000 0.500000 0.667367 V\n",
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"volume": 327.82070997941264,
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"formula_full": "Mg12 Nb2 V2",
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"spacegroup": 38
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{
"id": "mp-772292",
"created_at": "2022-09-04T14:48:12.339018Z",
"structure_string": "Li4 V6 P6 O24\n1.0\n4.491136 7.307762 0.000000\n-4.491136 7.307762 0.000000\n0.000000 4.507568 7.226716\nLi V P O\n4 6 6 24\ndirect\n0.360250 0.639750 0.500000 Li\n0.654610 0.345390 0.000000 Li\n0.251424 0.151393 0.600598 Li\n0.848607 0.748576 0.399402 Li\n0.500980 0.002098 0.243269 V\n0.144365 0.648003 0.892383 V\n0.651687 0.149305 0.397309 V\n0.997902 0.499020 0.756731 V\n0.351997 0.855635 0.107617 V\n0.850695 0.348313 0.602691 V\n0.752838 0.560664 0.187788 P\n0.439336 0.247162 0.812212 P\n0.058948 0.941052 0.500000 P\n0.955769 0.044231 0.000000 P\n0.541683 0.748500 0.697871 P\n0.251500 0.458317 0.302129 P\n0.594769 0.306693 0.787721 O\n0.034283 0.093955 0.561613 O\n0.811727 0.533786 0.345711 O\n0.589922 0.747681 0.178733 O\n0.693307 0.405231 0.212279 O\n0.909037 0.582321 0.996878 O\n0.417679 0.090963 0.003122 O\n0.252319 0.410078 0.821267 O\n0.106390 0.999507 0.075633 O\n0.085568 0.743456 0.650525 O\n0.759919 0.063525 0.149898 O\n0.481674 0.811494 0.862265 O\n0.466214 0.188273 0.654289 O\n0.256544 0.914432 0.349475 O\n0.936475 0.240081 0.850102 O\n0.906045 0.965717 0.438387 O\n0.735954 0.597586 0.687192 O\n0.569311 0.902283 0.504459 O\n0.097717 0.430689 0.495541 O\n0.319114 0.604970 0.287332 O\n0.402414 0.264046 0.312808 O\n0.188506 0.518326 0.137735 O\n0.000493 0.893610 0.924367 O\n0.395030 0.680886 0.712668 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 3.161849820539224,
"density_atomic": 0.08432345769042576,
"volume": 474.36384958087024,
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"formula_full": "Li4 V6 P6 O24",
"formula_reduced": "Li2V3(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -317.46889733,
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"band_gap": 0.4490000000000003,
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"updated_at": "2021-11-28T01:38:31.989000Z",
"spacegroup": 5
},
{
"id": "mp-1233058",
"created_at": "2022-09-04T14:48:11.441418Z",
"structure_string": "Ca1 Yb4 Ru4 O14\n1.0\n6.402043 0.057658 3.777475\n2.185589 6.023938 3.782491\n0.072112 0.057041 7.430425\nCa Yb Ru O\n1 4 4 14\ndirect\n0.737081 0.738929 0.737061 Ca\n0.465352 0.007211 0.466979 Yb\n0.007263 0.465667 0.467752 Yb\n0.466513 0.466148 0.007247 Yb\n0.493347 0.492670 0.491598 Yb\n0.009232 0.504298 0.009101 Ru\n0.503113 0.009292 0.008476 Ru\n0.008659 0.009294 0.502833 Ru\n0.006385 0.010183 0.006430 Ru\n0.620173 0.620454 0.620018 O\n0.369689 0.369315 0.369872 O\n0.337629 0.927659 0.924945 O\n0.087910 0.684348 0.684906 O\n0.922882 0.341799 0.922280 O\n0.925803 0.928301 0.337071 O\n0.319500 0.320324 0.929706 O\n0.320494 0.931688 0.320433 O\n0.929621 0.320899 0.319961 O\n0.685004 0.684114 0.087736 O\n0.078413 0.075163 0.682159 O\n0.682013 0.074929 0.079097 O\n0.684893 0.088619 0.684599 O\n0.079772 0.678699 0.080481 O\n",
"nsites": 23,
"nelements": 4,
"elements": [
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"Yb",
"Ru",
"O"
],
"chemical_system": "Ca-O-Ru-Yb",
"density": 7.980534589761524,
"density_atomic": 0.08124733269744132,
"volume": 283.0862163272509,
"volume_molar": 7.412108877993544,
"formula_full": "Ca1 Yb4 Ru4 O14",
"formula_reduced": "CaYb4(Ru2O7)2",
"formula_anonymous": "AB4C4D14",
"energy": -167.76232534,
"energy_per_atom": -7.294014145217391,
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"updated_at": "2021-11-28T01:38:32.722000Z",
"spacegroup": 160
},
{
"id": "mp-1224950",
"created_at": "2022-09-04T14:48:08.913834Z",
"structure_string": "Fe1 Co1 Sb4\n1.0\n3.270839 0.000000 0.000000\n0.000000 5.741837 0.000000\n0.000000 0.015321 6.474212\nFe Co Sb\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Co\n0.500000 0.304506 0.143812 Sb\n0.500000 0.695494 0.856188 Sb\n0.000000 0.804925 0.354461 Sb\n0.000000 0.195075 0.645539 Sb\n",
"nsites": 6,
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"elements": [
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"Co",
"Sb"
],
"chemical_system": "Co-Fe-Sb",
"density": 8.21897137493345,
"density_atomic": 0.049346267311872805,
"volume": 121.58974380127813,
"volume_molar": 12.203842535727242,
"formula_full": "Fe1 Co1 Sb4",
"formula_reduced": "FeCoSb4",
"formula_anonymous": "ABC4",
"energy": -33.472491760000004,
"energy_per_atom": -5.578748626666667,
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"updated_at": "2021-11-28T01:38:28.635000Z",
"spacegroup": 10
},
{
"id": "mp-1043670",
"created_at": "2022-09-04T14:48:08.923122Z",
"structure_string": "Zn2 Ni8 O12\n1.0\n1.456814 -4.877556 0.000000\n1.456814 4.877556 0.000000\n0.000000 0.000000 14.899220\nZn Ni O\n2 8 12\ndirect\n0.343430 0.656570 0.750000 Zn\n0.656570 0.343430 0.250000 Zn\n0.136358 0.863642 0.044573 Ni\n0.595524 0.404476 0.634784 Ni\n0.863642 0.136358 0.955427 Ni\n0.404476 0.595524 0.365216 Ni\n0.136358 0.863642 0.455427 Ni\n0.863642 0.136358 0.544573 Ni\n0.404476 0.595524 0.134784 Ni\n0.595524 0.404476 0.865216 Ni\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.953748 0.046252 0.839525 O\n0.046252 0.953748 0.160475 O\n0.046252 0.953748 0.339525 O\n0.953748 0.046252 0.660475 O\n0.221568 0.778432 0.923890 O\n0.778432 0.221568 0.076110 O\n0.778432 0.221568 0.423890 O\n0.221568 0.778432 0.576110 O\n0.697182 0.302818 0.750000 O\n0.302818 0.697182 0.250000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Zn",
"Ni",
"O"
],
"chemical_system": "Ni-O-Zn",
"density": 6.2139913631983354,
"density_atomic": 0.10390173066187358,
"volume": 211.73853274489133,
"volume_molar": 5.795996584116386,
"formula_full": "Zn2 Ni8 O12",
"formula_reduced": "Zn(Ni2O3)2",
"formula_anonymous": "AB4C6",
"energy": -133.41303143,
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"updated_at": "2021-11-28T01:38:31.935000Z",
"spacegroup": 63
},
{
"id": "mp-1195170",
"created_at": "2022-09-04T14:48:08.934406Z",
"structure_string": "Ni10 H4 Se12 Cl8 O32\n1.0\n0.000000 -8.575910 0.000000\n-11.078377 4.287955 0.000000\n6.228394 0.000000 -11.431453\nNi H Se Cl O\n10 4 12 8 32\ndirect\n0.078465 0.328269 0.191301 Ni\n0.750196 0.671731 0.308699 Ni\n0.921535 0.671731 0.808699 Ni\n0.249804 0.328269 0.691301 Ni\n0.953128 0.513277 0.123949 Ni\n0.439852 0.486723 0.376051 Ni\n0.046872 0.486723 0.876051 Ni\n0.560148 0.513277 0.623949 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.680384 0.046133 0.924333 H\n0.634251 0.953867 0.575667 H\n0.319616 0.953867 0.075667 H\n0.365749 0.046133 0.424333 H\n0.741341 0.361474 0.289219 Se\n0.379866 0.638526 0.210781 Se\n0.258659 0.638526 0.710781 Se\n0.620134 0.361474 0.789219 Se\n0.600511 0.767729 0.900145 Se\n0.832782 0.232271 0.599855 Se\n0.399489 0.232271 0.099855 Se\n0.167218 0.767729 0.400145 Se\n0.910518 0.197511 0.900267 Se\n0.713007 0.802489 0.599733 Se\n0.089482 0.802489 0.099733 Se\n0.286993 0.197511 0.400267 Se\n0.950386 0.119231 0.197420 Cl\n0.831155 0.880769 0.302580 Cl\n0.049614 0.880769 0.802580 Cl\n0.168845 0.119231 0.697420 Cl\n0.160918 0.477389 0.403157 Cl\n0.683530 0.522611 0.096843 Cl\n0.839082 0.522611 0.596843 Cl\n0.316470 0.477389 0.903157 Cl\n0.864927 0.373150 0.188161 O\n0.491777 0.626850 0.311839 O\n0.135073 0.626850 0.811839 O\n0.508223 0.373150 0.688161 O\n0.743482 0.930300 0.947098 O\n0.813182 0.069700 0.552902 O\n0.256518 0.069700 0.052902 O\n0.186818 0.930300 0.447098 O\n0.026610 0.196881 0.008300 O\n0.829729 0.803119 0.491700 O\n0.973390 0.803119 0.991700 O\n0.170271 0.196881 0.508300 O\n0.678372 0.494160 0.330206 O\n0.184212 0.505840 0.169794 O\n0.321628 0.505840 0.669794 O\n0.815788 0.494160 0.830206 O\n0.317755 0.329931 0.208537 O\n0.987823 0.670069 0.291463 O\n0.682245 0.670069 0.791463 O\n0.012177 0.329931 0.708537 O\n0.543661 0.216740 0.193567 O\n0.326921 0.783260 0.306433 O\n0.456339 0.783260 0.806433 O\n0.673079 0.216740 0.693567 O\n0.071154 0.635826 0.046497 O\n0.435328 0.364174 0.453503 O\n0.928846 0.364174 0.953503 O\n0.564672 0.635826 0.546497 O\n0.695553 0.132097 0.921683 O\n0.563456 0.867903 0.578317 O\n0.304447 0.867903 0.078317 O\n0.436544 0.132097 0.421683 O\n",
"nsites": 66,
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"elements": [
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"H",
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],
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"density": 3.568691526257253,
"density_atomic": 0.0607695675141003,
"volume": 1086.0699310503746,
"volume_molar": 9.909796969680079,
"formula_full": "Ni10 H4 Se12 Cl8 O32",
"formula_reduced": "Ni5H2Se6(ClO4)4",
"formula_anonymous": "A2B4C5D6E16",
"energy": -368.34028831,
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"updated_at": "2021-11-28T01:38:29.758000Z",
"spacegroup": 15
},
{
"id": "mp-1209706",
"created_at": "2022-09-04T14:48:13.984789Z",
"structure_string": "Rb4 B4 C8 N8\n1.0\n-4.549529 4.549529 6.863015\n4.549529 -4.549529 6.863015\n4.549529 4.549529 -6.863015\nRb B C N\n4 4 8 8\ndirect\n0.875000 0.625000 0.250000 Rb\n0.375000 0.625000 0.750000 Rb\n0.375000 0.625000 0.250000 Rb\n0.375000 0.125000 0.750000 Rb\n0.375000 0.125000 0.250000 B\n0.875000 0.125000 0.750000 B\n0.875000 0.125000 0.250000 B\n0.875000 0.625000 0.750000 B\n0.301175 0.268764 0.284169 C\n0.984595 0.017006 0.715831 C\n0.018764 0.234595 0.467590 C\n0.448825 0.981236 0.215831 C\n0.767006 0.551175 0.532410 C\n0.765405 0.232994 0.784169 C\n0.731236 0.015405 0.032410 C\n0.982994 0.698825 0.967590 C\n0.247369 0.393449 0.317950 N\n0.075499 0.929419 0.682050 N\n0.143449 0.325499 0.646080 N\n0.502631 0.856551 0.182050 N\n0.679419 0.497369 0.353920 N\n0.674501 0.320581 0.817950 N\n0.606551 0.924501 0.853920 N\n0.070581 0.752631 0.146080 N\n",
"nsites": 24,
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"elements": [
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"B",
"C",
"N"
],
"chemical_system": "B-C-N-Rb",
"density": 1.7337331394706228,
"density_atomic": 0.04223800788239345,
"volume": 568.2086159656263,
"volume_molar": 14.25763444329077,
"formula_full": "Rb4 B4 C8 N8",
"formula_reduced": "RbB(CN)2",
"formula_anonymous": "ABC2D2",
"energy": -167.77076342,
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"updated_at": "2021-11-28T01:38:46.312000Z",
"spacegroup": 88
},
{
"id": "mp-1219594",
"created_at": "2022-09-04T14:48:12.346861Z",
"structure_string": "Rb1 Tl1 Fe8 Se8\n1.0\n-2.564974 2.564974 15.853884\n2.564974 -2.564974 15.853884\n2.564974 2.564974 -15.853884\nRb Tl Fe Se\n1 1 8 8\ndirect\n0.250000 0.750000 0.500000 Rb\n0.000000 0.000000 0.000000 Tl\n0.873747 0.873767 0.500423 Fe\n0.126233 0.626656 0.999980 Fe\n0.626676 0.126253 0.000020 Fe\n0.373344 0.373324 0.499577 Fe\n0.373344 0.873767 0.000020 Fe\n0.626676 0.626656 0.500423 Fe\n0.126233 0.126253 0.499577 Fe\n0.873747 0.373324 0.999980 Fe\n0.571836 0.071836 0.500000 Se\n0.824772 0.824772 0.000000 Se\n0.325069 0.325069 0.000000 Se\n0.071602 0.571602 0.500000 Se\n0.674931 0.674931 0.000000 Se\n0.928164 0.428164 0.500000 Se\n0.428398 0.928398 0.500000 Se\n0.175228 0.175228 0.000000 Se\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Fe-Rb-Se-Tl",
"density": 5.445854045226604,
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"volume": 417.2166215182772,
"volume_molar": 13.958540123303948,
"formula_full": "Rb1 Tl1 Fe8 Se8",
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"formula_anonymous": "ABC8D8",
"energy": -108.5643959,
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},
{
"id": "mp-1246617",
"created_at": "2022-09-04T14:48:09.024982Z",
"structure_string": "Mn6 Fe6 N10\n1.0\n5.460528 -0.124843 0.142359\n-0.804623 5.879413 -0.359545\n-1.689896 -2.714757 6.831806\nMn Fe N\n6 6 10\ndirect\n0.826271 0.413108 0.599702 Mn\n0.173729 0.586892 0.400298 Mn\n0.582855 0.876757 0.855715 Mn\n0.417145 0.123243 0.144285 Mn\n0.711766 0.553123 0.210592 Mn\n0.288234 0.446877 0.789408 Mn\n0.030768 0.272248 0.018440 Fe\n0.969232 0.727752 0.981560 Fe\n0.717016 0.945055 0.541762 Fe\n0.282984 0.054946 0.458238 Fe\n0.127458 0.918099 0.726632 Fe\n0.872542 0.081901 0.273368 Fe\n0.993853 0.196562 0.755198 N\n0.006147 0.803438 0.244802 N\n0.853059 0.661535 0.500207 N\n0.146941 0.338465 0.499793 N\n0.651134 0.558243 0.798948 N\n0.348866 0.441757 0.201052 N\n0.411857 0.877376 0.609350 N\n0.588143 0.122624 0.390650 N\n0.271912 0.796106 0.921163 N\n0.728088 0.203894 0.078837 N\n",
"nsites": 22,
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"elements": [
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],
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