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{
"id": "mp-558997",
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{
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},
{
"id": "mp-1207335",
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"structure_string": "Zr3 Co1 F6\n1.0\n-3.073925 -5.089979 -0.179515\n-4.527628 5.917404 -0.379964\n-1.204264 0.205592 -12.139966\nZr Co F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.500000 0.000000 Zr\n0.000000 0.000000 0.000000 Co\n0.911278 0.234849 0.950281 F\n0.088722 0.765151 0.049719 F\n0.932222 0.971439 0.661958 F\n0.067778 0.028561 0.338042 F\n0.657093 0.792453 0.986372 F\n0.342907 0.207547 0.013628 F\n",
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"formula_full": "Zr3 Co1 F6",
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{
"id": "mp-1019559",
"created_at": "2022-09-04T14:42:44.868148Z",
"structure_string": "Ca8 B8 O20\n1.0\n6.404095 0.000000 0.000000\n0.000000 3.592878 0.000000\n0.000000 0.845253 19.410575\nCa B O\n8 8 20\ndirect\n0.449793 0.712421 0.709907 Ca\n0.949793 0.287579 0.790093 Ca\n0.550207 0.287579 0.290093 Ca\n0.050207 0.712421 0.209907 Ca\n0.694952 0.246812 0.561652 Ca\n0.194952 0.753188 0.938348 Ca\n0.305048 0.753188 0.438348 Ca\n0.805048 0.246812 0.061652 Ca\n0.967051 0.836607 0.656869 B\n0.467051 0.163393 0.843131 B\n0.032949 0.163393 0.343131 B\n0.532949 0.836607 0.156869 B\n0.752437 0.823072 0.917506 B\n0.252437 0.176928 0.582494 B\n0.247563 0.176928 0.082494 B\n0.747563 0.823072 0.417506 B\n0.306039 0.243525 0.515042 O\n0.806039 0.756475 0.984958 O\n0.693961 0.756475 0.484958 O\n0.193961 0.243525 0.015042 O\n0.392495 0.232407 0.634307 O\n0.892495 0.767593 0.865693 O\n0.607505 0.767593 0.365693 O\n0.107505 0.232407 0.134307 O\n0.766783 0.714044 0.647647 O\n0.266783 0.285956 0.852353 O\n0.233217 0.285956 0.352353 O\n0.733217 0.714044 0.147647 O\n0.049924 0.031820 0.596863 O\n0.549924 0.968180 0.903137 O\n0.950076 0.968180 0.403137 O\n0.450076 0.031820 0.096863 O\n0.075582 0.795679 0.717350 O\n0.575582 0.204321 0.782650 O\n0.924418 0.204321 0.282650 O\n0.424418 0.795679 0.217350 O\n",
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"formula_full": "Ca8 B8 O20",
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"spacegroup": 14
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{
"id": "mp-1225368",
"created_at": "2022-09-04T14:42:44.886153Z",
"structure_string": "Dy2 Mn3 Sb3 O14\n1.0\n3.670996 6.284750 0.000000\n-3.670996 6.284750 0.000000\n0.000000 4.132356 5.964406\nDy Mn Sb O\n2 3 3 14\ndirect\n0.500000 0.500000 0.000000 Dy\n0.500000 0.500000 0.500000 Dy\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.924927 0.924927 0.821829 O\n0.331887 0.331887 0.409798 O\n0.909811 0.341157 0.423058 O\n0.329135 0.914321 0.831764 O\n0.914321 0.329135 0.831764 O\n0.341157 0.909811 0.423058 O\n0.075073 0.075073 0.178171 O\n0.668113 0.668113 0.590202 O\n0.090189 0.658843 0.576942 O\n0.670865 0.085679 0.168236 O\n0.085679 0.670865 0.168236 O\n0.658843 0.090189 0.576942 O\n0.629763 0.629763 0.118693 O\n0.370237 0.370237 0.881307 O\n",
"nsites": 22,
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"formula_full": "Dy2 Mn3 Sb3 O14",
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"spacegroup": 12
},
{
"id": "mp-1180042",
"created_at": "2022-09-04T14:42:44.887402Z",
"structure_string": "Ni8 C20 Cl16 O8\n1.0\n7.460175 0.000000 0.000000\n-2.550346 10.550341 0.000000\n-0.094068 -0.296985 14.509059\nNi C Cl O\n8 20 16 8\ndirect\n0.910474 0.815963 0.911861 Ni\n0.760299 0.585321 0.455307 Ni\n0.212623 0.884563 0.000439 Ni\n0.089526 0.184037 0.088139 Ni\n0.239701 0.414679 0.544693 Ni\n0.910630 0.287854 0.515051 Ni\n0.787377 0.115437 0.999561 Ni\n0.089370 0.712146 0.484949 Ni\n0.808909 0.143693 0.159571 C\n0.865180 0.243751 0.095893 C\n0.369574 0.405020 0.648167 C\n0.750630 0.664828 0.920660 C\n0.630426 0.594980 0.351833 C\n0.097363 0.375443 0.429011 C\n0.265234 0.782871 0.087989 C\n0.249370 0.335172 0.079340 C\n0.141057 0.234295 0.524713 C\n0.221934 0.812808 0.400624 C\n0.778066 0.187192 0.599376 C\n0.734766 0.217129 0.912011 C\n0.869135 0.046869 0.112165 C\n0.191091 0.856307 0.840429 C\n0.858943 0.765705 0.475287 C\n0.902637 0.624557 0.570989 C\n0.130865 0.953131 0.887835 C\n0.843710 0.738547 0.571120 C\n0.134820 0.756249 0.904107 C\n0.156290 0.261453 0.428880 C\n0.177043 0.608043 0.889590 Cl\n0.701329 0.144000 0.263701 Cl\n0.842269 0.896133 0.151414 Cl\n0.802931 0.894998 0.426539 Cl\n0.916282 0.538762 0.667271 Cl\n0.083718 0.461238 0.332729 Cl\n0.298671 0.856000 0.736299 Cl\n0.300516 0.066654 0.083246 Cl\n0.699484 0.933346 0.916754 Cl\n0.157731 0.103867 0.848586 Cl\n0.678863 0.373080 0.467904 Cl\n0.197069 0.105002 0.573461 Cl\n0.321137 0.626920 0.532096 Cl\n0.822957 0.391957 0.110410 Cl\n0.226848 0.178944 0.339454 Cl\n0.773152 0.821056 0.660546 Cl\n0.308795 0.874998 0.346273 O\n0.545368 0.603878 0.287039 O\n0.351234 0.432470 0.076554 O\n0.710559 0.284971 0.855942 O\n0.289441 0.715029 0.144058 O\n0.691205 0.125002 0.653727 O\n0.454632 0.396122 0.712961 O\n0.648766 0.567530 0.923446 O\n",
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"formula_full": "Ni8 C20 Cl16 O8",
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{
"id": "mp-570163",
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"structure_string": "Tm8 Mn8 Sn14\n1.0\n-7.481077 7.481077 2.906809\n7.481077 -7.481077 2.906809\n7.481077 7.481077 -2.906809\nTm Mn Sn\n8 8 14\ndirect\n0.306561 0.500000 0.806561 Tm\n0.860873 0.139127 0.000000 Tm\n0.139127 0.860873 0.000000 Tm\n0.693439 0.500000 0.193439 Tm\n0.500000 0.693439 0.193439 Tm\n0.139127 0.139127 0.278255 Tm\n0.860873 0.860873 0.721745 Tm\n0.500000 0.306561 0.806561 Tm\n0.899837 0.399837 0.799675 Mn\n0.899837 0.100163 0.500000 Mn\n0.100163 0.600163 0.200325 Mn\n0.399837 0.899837 0.799675 Mn\n0.399837 0.600163 0.500000 Mn\n0.600163 0.399837 0.500000 Mn\n0.100163 0.899837 0.500000 Mn\n0.600163 0.100163 0.200325 Mn\n0.703570 0.296430 0.000000 Sn\n0.287197 0.000000 0.287197 Sn\n0.750468 0.750468 0.000000 Sn\n0.000000 0.287197 0.287197 Sn\n0.296430 0.703570 0.000000 Sn\n0.296430 0.296430 0.592860 Sn\n0.500000 0.097053 0.597053 Sn\n0.097053 0.500000 0.597053 Sn\n0.000000 0.712803 0.712803 Sn\n0.249532 0.249532 0.000000 Sn\n0.902947 0.500000 0.402947 Sn\n0.712803 0.000000 0.712803 Sn\n0.500000 0.902947 0.402947 Sn\n0.703570 0.703570 0.407140 Sn\n",
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"spacegroup": 139
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{
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"structure_string": "Si8\n1.0\n4.251195 3.402014 0.334893\n-3.049673 1.285385 2.201116\n0.268226 -5.755341 7.101364\nSi\n8\ndirect\n0.827655 0.094740 0.082333 Si\n0.211002 0.000724 0.059711 Si\n0.003634 0.566595 0.240718 Si\n0.361705 0.125707 0.628459 Si\n0.069501 0.841008 0.801645 Si\n0.842253 0.286715 0.682330 Si\n0.132669 0.567874 0.511322 Si\n0.566418 0.509253 0.000092 Si\n",
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{
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"created_at": "2022-09-04T14:42:44.857324Z",
"structure_string": "Y4 Co13 Si2 Sb2 O28\n1.0\n11.883614 2.775317 0.000000\n-11.883614 2.775317 0.000000\n0.000000 1.561880 9.432896\nY Co Si Sb O\n4 13 2 2 28\ndirect\n0.514799 0.926795 0.340580 Y\n0.073205 0.485201 0.659420 Y\n0.485201 0.073205 0.659420 Y\n0.926795 0.514799 0.340580 Y\n0.336755 0.079156 0.372756 Co\n0.203613 0.328534 0.691010 Co\n0.920844 0.663245 0.627244 Co\n0.663245 0.920844 0.627244 Co\n0.796387 0.671466 0.308990 Co\n0.291902 0.708098 0.000000 Co\n0.671466 0.796387 0.308990 Co\n0.000000 0.000000 0.000000 Co\n0.427690 0.572310 0.000000 Co\n0.328534 0.203613 0.691010 Co\n0.079156 0.336755 0.372756 Co\n0.572310 0.427690 0.000000 Co\n0.708098 0.291902 0.000000 Co\n0.755036 0.755036 0.713815 Si\n0.244964 0.244964 0.286185 Si\n0.858529 0.141471 0.000000 Sb\n0.141471 0.858529 0.000000 Sb\n0.031436 0.285204 0.594838 O\n0.461975 0.879098 0.608577 O\n0.050329 0.050329 0.656439 O\n0.703750 0.703750 0.890352 O\n0.538025 0.120902 0.391423 O\n0.968564 0.714796 0.405162 O\n0.404129 0.990094 0.892938 O\n0.595871 0.009906 0.107062 O\n0.296250 0.296250 0.109648 O\n0.725001 0.877981 0.103662 O\n0.570236 0.681167 0.654355 O\n0.714796 0.968564 0.405162 O\n0.009906 0.595871 0.107062 O\n0.122019 0.274999 0.896338 O\n0.318833 0.429764 0.345645 O\n0.949671 0.949671 0.343561 O\n0.877981 0.725001 0.103662 O\n0.274999 0.122019 0.896338 O\n0.990094 0.404129 0.892938 O\n0.590098 0.876593 0.879659 O\n0.409902 0.123407 0.120341 O\n0.681167 0.570236 0.654355 O\n0.876593 0.590098 0.879659 O\n0.879098 0.461975 0.608577 O\n0.429764 0.318833 0.345645 O\n0.123407 0.409902 0.120341 O\n0.285204 0.031436 0.594838 O\n0.120902 0.538025 0.391423 O\n",
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{
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"structure_string": "Ba2 Hf1 S4\n1.0\n-2.483346 2.483346 7.933301\n2.483346 -2.483346 7.933301\n2.483346 2.483346 -7.933301\nBa Hf S\n2 1 4\ndirect\n0.357813 0.357813 0.000000 Ba\n0.642187 0.642187 0.000000 Ba\n0.000000 0.000000 0.000000 Hf\n0.500000 0.000000 0.500000 S\n0.000000 0.500000 0.500000 S\n0.838182 0.838182 0.000000 S\n0.161818 0.161818 0.000000 S\n",
"nsites": 7,
"nelements": 3,
"elements": [
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"Hf",
"S"
],
"chemical_system": "Ba-Hf-S",
"density": 4.933313591447214,
"density_atomic": 0.0357692348346901,
"volume": 195.6989024884364,
"volume_molar": 16.836090533755403,
"formula_full": "Ba2 Hf1 S4",
"formula_reduced": "Ba2HfS4",
"formula_anonymous": "AB2C4",
"energy": -45.80001017,
"energy_per_atom": -6.542858595714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.78801017,
"band_gap": 0.8648000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.28e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.851000Z",
"spacegroup": 139
},
{
"id": "mp-1245465",
"created_at": "2022-09-04T14:42:44.860882Z",
"structure_string": "Rb12 Mo2 N8\n1.0\n8.548138 0.000000 0.000000\n0.000000 8.548138 0.000000\n0.000000 0.000000 7.221961\nRb Mo N\n12 2 8\ndirect\n0.000000 0.500000 0.702389 Rb\n0.500000 0.000000 0.797611 Rb\n0.500000 0.000000 0.297611 Rb\n0.000000 0.500000 0.202389 Rb\n0.204880 0.204880 0.500000 Rb\n0.795120 0.795120 0.500000 Rb\n0.704880 0.704880 0.000000 Rb\n0.295120 0.295120 0.000000 Rb\n0.795120 0.204880 0.500000 Rb\n0.204880 0.795120 0.500000 Rb\n0.295120 0.704880 0.000000 Rb\n0.704880 0.295120 0.000000 Rb\n0.500000 0.500000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.310393 0.500000 0.356521 N\n0.689607 0.500000 0.356521 N\n0.810393 0.000000 0.143479 N\n0.189607 0.000000 0.143479 N\n0.500000 0.310393 0.643479 N\n0.500000 0.689607 0.643479 N\n0.000000 0.810393 0.856521 N\n0.000000 0.189607 0.856521 N\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Mo-N-Rb",
"density": 4.183643489622186,
"density_atomic": 0.04168928939439833,
"volume": 527.7134803587244,
"volume_molar": 14.445294816680608,
"formula_full": "Rb12 Mo2 N8",
"formula_reduced": "Rb6MoN4",
"formula_anonymous": "AB4C6",
"energy": -101.64274908,
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"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -98.75474908,
"band_gap": 0.3182,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005923,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.108000Z",
"spacegroup": 137
},
{
"id": "mp-1173069",
"created_at": "2022-09-04T14:42:44.867127Z",
"structure_string": "Ba2 In2 O5\n1.0\n-3.031983 3.031983 4.350913\n3.031983 -3.031983 4.350913\n3.031983 3.031983 -4.350913\nBa In O\n2 2 5\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.731232 0.731232 0.000000 In\n0.268768 0.268768 0.000000 In\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
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"nelements": 3,
"elements": [
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"In",
"O"
],
"chemical_system": "Ba-In-O",
"density": 6.064310179302499,
"density_atomic": 0.05625337646090527,
"volume": 159.99039642100027,
"volume_molar": 10.705385416616263,
"formula_full": "Ba2 In2 O5",
"formula_reduced": "Ba2In2O5",
"formula_anonymous": "A2B2C5",
"energy": -54.53170021000001,
"energy_per_atom": -6.059077801111112,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -51.09670021,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0001391,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.674000Z",
"spacegroup": 139
}
]
}