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{
"id": "mp-1227719",
"created_at": "2022-09-04T14:46:16.048486Z",
"structure_string": "Ca8 Al6 Cr2 Si2 B2 O28\n1.0\n-0.008612 -0.044930 5.058387\n7.731755 7.759404 -0.082144\n-7.648752 7.675475 -0.055174\nCa Al Cr Si B O\n8 6 2 2 2 28\ndirect\n0.499838 0.237468 0.907579 Ca\n0.499968 0.737446 0.407594 Ca\n0.493089 0.421117 0.262281 Ca\n0.493058 0.921090 0.762323 Ca\n0.516559 0.736146 0.084488 Ca\n0.516514 0.236111 0.584486 Ca\n0.476591 0.596729 0.760467 Ca\n0.476649 0.096686 0.260446 Ca\n0.998893 0.502525 0.008695 Al\n0.998831 0.002530 0.508746 Al\n0.997724 0.507133 0.491225 Al\n0.997614 0.007087 0.991317 Al\n0.958798 0.751694 0.893481 Al\n0.958840 0.251703 0.393483 Al\n0.038309 0.887298 0.249093 Cr\n0.038407 0.387377 0.748924 Cr\n0.945348 0.251053 0.104957 Si\n0.945370 0.751029 0.604962 Si\n0.056464 0.603935 0.249664 B\n0.056367 0.103936 0.749712 B\n0.180983 0.736499 0.241526 O\n0.180738 0.236499 0.741616 O\n0.815174 0.253029 0.243254 O\n0.815203 0.753017 0.743251 O\n0.806176 0.367741 0.034244 O\n0.806186 0.867711 0.534261 O\n0.195639 0.554093 0.365123 O\n0.195535 0.054041 0.865211 O\n0.796458 0.621411 0.956799 O\n0.796424 0.121409 0.456773 O\n0.197218 0.472806 0.624594 O\n0.196874 0.972647 0.124656 O\n0.204856 0.459759 0.881776 O\n0.204893 0.959843 0.381825 O\n0.801517 0.877145 0.961568 O\n0.801562 0.377152 0.461594 O\n0.185978 0.542286 0.141618 O\n0.185937 0.042278 0.641655 O\n0.798925 0.130704 0.039834 O\n0.798943 0.630688 0.539824 O\n0.264197 0.249792 0.103832 O\n0.264216 0.749802 0.603833 O\n0.774900 0.601925 0.252128 O\n0.774884 0.101931 0.752120 O\n0.299850 0.750913 0.891209 O\n0.299852 0.250910 0.391210 O\n0.696815 0.387009 0.750408 O\n0.696836 0.886869 0.250334 O\n",
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"Cr",
"Si",
"B",
"O"
],
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"density_atomic": 0.07995278378781377,
"volume": 600.3543307183264,
"volume_molar": 7.532121428044487,
"formula_full": "Ca8 Al6 Cr2 Si2 B2 O28",
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"updated_at": "2021-11-28T01:37:28.356000Z",
"spacegroup": 1
},
{
"id": "mp-722997",
"created_at": "2022-09-04T14:43:53.041495Z",
"structure_string": "Na4 Ca4 Al4 H8 O4 F24\n1.0\n5.273914 6.112474 0.000000\n-5.273914 6.112474 0.000000\n0.000000 6.072151 8.006789\nNa Ca Al H O F\n4 4 4 8 4 24\ndirect\n0.739443 0.493641 0.008015 Na\n0.493641 0.739443 0.508015 Na\n0.506359 0.260557 0.491985 Na\n0.260557 0.506359 0.991985 Na\n0.077819 0.922181 0.750000 Ca\n0.922181 0.077819 0.250000 Ca\n0.679340 0.320660 0.750000 Ca\n0.320660 0.679340 0.250000 Ca\n0.399208 0.152170 0.256165 Al\n0.152170 0.399208 0.756165 Al\n0.847830 0.600792 0.243835 Al\n0.600792 0.847830 0.743835 Al\n0.772671 0.005832 0.024337 H\n0.005832 0.772671 0.524337 H\n0.687907 0.916205 0.957275 H\n0.916205 0.687907 0.457275 H\n0.994168 0.227329 0.475663 H\n0.227329 0.994168 0.975663 H\n0.083795 0.312093 0.542725 H\n0.312093 0.083795 0.042725 H\n0.772564 0.019808 0.922391 O\n0.019808 0.772564 0.422391 O\n0.980192 0.227436 0.577609 O\n0.227436 0.980192 0.077609 O\n0.586993 0.086857 0.717324 F\n0.086857 0.586993 0.217324 F\n0.350197 0.830092 0.799614 F\n0.830092 0.350197 0.299614 F\n0.331999 0.060962 0.479521 F\n0.060962 0.331999 0.979521 F\n0.457823 0.244158 0.030899 F\n0.244158 0.457823 0.530899 F\n0.155449 0.153989 0.795187 F\n0.153989 0.155449 0.295187 F\n0.391793 0.398347 0.729707 F\n0.398347 0.391793 0.229707 F\n0.913143 0.413007 0.782676 F\n0.413007 0.913143 0.282676 F\n0.169908 0.649803 0.700386 F\n0.649803 0.169908 0.200386 F\n0.939038 0.668001 0.020479 F\n0.668001 0.939038 0.520479 F\n0.755842 0.542177 0.469101 F\n0.542177 0.755842 0.969101 F\n0.846011 0.844551 0.704813 F\n0.844551 0.846011 0.204813 F\n0.601653 0.608207 0.770293 F\n0.608207 0.601653 0.270293 F\n",
"nsites": 48,
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"elements": [
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"Ca",
"Al",
"H",
"O",
"F"
],
"chemical_system": "Al-Ca-F-H-Na-O",
"density": 2.8571379601326004,
"density_atomic": 0.09298283627392372,
"volume": 516.2243046511716,
"volume_molar": 6.476615471546829,
"formula_full": "Na4 Ca4 Al4 H8 O4 F24",
"formula_reduced": "NaCaAlH2OF6",
"formula_anonymous": "ABCDE2F6",
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"updated_at": "2021-11-28T01:36:21.067000Z",
"spacegroup": 15
},
{
"id": "mp-766539",
"created_at": "2022-09-04T14:45:58.550617Z",
"structure_string": "Li12 Fe1 Ni3 P4 C4 O28\n1.0\n6.446846 0.000000 0.000000\n0.000000 8.377666 0.000000\n0.000000 0.794319 9.909994\nLi Fe Ni P C O\n12 1 3 4 4 28\ndirect\n0.000000 0.901653 0.618550 Li\n0.000000 0.904889 0.117795 Li\n0.229443 0.723573 0.876464 Li\n0.770557 0.723573 0.876464 Li\n0.230020 0.724679 0.377067 Li\n0.769980 0.724679 0.377067 Li\n0.728724 0.276595 0.623353 Li\n0.271276 0.276595 0.623353 Li\n0.727567 0.276458 0.122166 Li\n0.272433 0.276458 0.122166 Li\n0.500000 0.096871 0.882222 Li\n0.500000 0.097149 0.382832 Li\n0.000000 0.337277 0.390424 Fe\n0.500000 0.667272 0.604402 Ni\n0.500000 0.667784 0.103316 Ni\n0.000000 0.332676 0.896895 Ni\n0.000000 0.585759 0.641337 P\n0.000000 0.588379 0.138330 P\n0.500000 0.415005 0.860585 P\n0.500000 0.414214 0.360489 P\n0.500000 0.960757 0.648431 C\n0.500000 0.961032 0.148452 C\n0.000000 0.039361 0.851488 C\n0.000000 0.033468 0.352253 C\n0.500000 0.923428 0.524392 O\n0.000000 0.891942 0.821047 O\n0.500000 0.924164 0.024445 O\n0.500000 0.844287 0.743505 O\n0.000000 0.886573 0.320897 O\n0.500000 0.844388 0.243555 O\n0.187108 0.690531 0.589297 O\n0.812892 0.690531 0.589297 O\n0.187372 0.691973 0.085754 O\n0.812628 0.691973 0.085754 O\n0.500000 0.582336 0.914793 O\n0.000000 0.563095 0.798864 O\n0.500000 0.581591 0.415484 O\n0.000000 0.569880 0.295770 O\n0.500000 0.437572 0.702915 O\n0.000000 0.418176 0.586458 O\n0.500000 0.437399 0.202920 O\n0.000000 0.417761 0.088243 O\n0.312854 0.309345 0.912104 O\n0.687146 0.309345 0.912104 O\n0.685721 0.308689 0.412155 O\n0.314279 0.308689 0.412155 O\n0.000000 0.156074 0.756289 O\n0.500000 0.108419 0.679094 O\n0.000000 0.149458 0.255993 O\n0.000000 0.077251 0.975419 O\n0.500000 0.108694 0.179481 O\n0.000000 0.070282 0.475911 O\n",
"nsites": 52,
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"elements": [
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],
"chemical_system": "C-Fe-Li-Ni-O-P",
"density": 2.901223511340845,
"density_atomic": 0.0971537602120194,
"volume": 535.2340443284954,
"volume_molar": 6.198566835558229,
"formula_full": "Li12 Fe1 Ni3 P4 C4 O28",
"formula_reduced": "Li12FeNi3P4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -365.81394999,
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"updated_at": "2021-11-28T01:37:13.789000Z",
"spacegroup": 6
},
{
"id": "mp-1199368",
"created_at": "2022-09-04T14:45:58.567090Z",
"structure_string": "Zn2 H20 C4 S4 N16 O12\n1.0\n5.733721 3.889657 -1.295240\n5.733721 -3.889657 -1.295240\n0.161959 0.000000 -14.491486\nZn H C S N O\n2 20 4 4 16 12\ndirect\n0.333687 0.666313 0.250000 Zn\n0.666313 0.333687 0.750000 Zn\n0.734107 0.527871 0.164551 H\n0.472129 0.265893 0.335449 H\n0.265893 0.472129 0.835449 H\n0.527871 0.734107 0.664551 H\n0.688484 0.733533 0.010040 H\n0.266467 0.311516 0.489960 H\n0.311516 0.266467 0.989960 H\n0.733533 0.688484 0.510040 H\n0.479125 0.813539 0.895886 H\n0.186461 0.520875 0.604114 H\n0.520875 0.186461 0.104114 H\n0.813539 0.479125 0.395886 H\n0.647099 0.777308 0.176402 H\n0.222692 0.352901 0.323598 H\n0.352901 0.222692 0.823598 H\n0.777308 0.647099 0.676402 H\n0.219975 0.819768 0.926714 H\n0.180232 0.780025 0.573286 H\n0.780025 0.180232 0.073286 H\n0.819768 0.219975 0.426714 H\n0.381190 0.748968 0.038016 C\n0.251032 0.618810 0.461984 C\n0.618810 0.251032 0.961984 C\n0.748968 0.381190 0.538016 C\n0.174352 0.727450 0.118527 S\n0.272550 0.825648 0.381473 S\n0.825648 0.272550 0.881473 S\n0.727450 0.174352 0.618527 S\n0.607193 0.666621 0.156843 N\n0.333379 0.392807 0.343157 N\n0.392807 0.333379 0.843157 N\n0.666621 0.607193 0.656843 N\n0.567087 0.720411 0.061862 N\n0.279589 0.432913 0.438138 N\n0.432913 0.279589 0.938138 N\n0.720411 0.567087 0.561862 N\n0.359083 0.797377 0.946166 N\n0.202623 0.640917 0.553834 N\n0.640917 0.202623 0.053834 N\n0.797377 0.359083 0.446166 N\n0.885329 0.745595 0.838348 N\n0.254405 0.114671 0.661652 N\n0.114671 0.254405 0.161652 N\n0.745595 0.885329 0.338348 N\n0.703266 0.830496 0.813993 O\n0.169504 0.296734 0.686007 O\n0.296734 0.169504 0.186007 O\n0.830496 0.703266 0.313993 O\n0.913872 0.732795 0.923458 O\n0.267205 0.086128 0.576542 O\n0.086128 0.267205 0.076542 O\n0.732795 0.913872 0.423458 O\n0.038100 0.673632 0.776627 O\n0.326368 0.961900 0.723373 O\n0.961900 0.326368 0.223373 O\n0.673632 0.038100 0.276627 O\n",
"nsites": 58,
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"elements": [
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],
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"density_atomic": 0.0899570186670767,
"volume": 644.7523590644225,
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"formula_full": "Zn2 H20 C4 S4 N16 O12",
"formula_reduced": "ZnH10C2S2(N4O3)2",
"formula_anonymous": "AB2C2D6E8F10",
"energy": -350.12089858,
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"spacegroup": 15
},
{
"id": "mp-761146",
"created_at": "2022-09-04T14:46:02.347758Z",
"structure_string": "K2 Li4 Mn2 P2 C2 O14\n1.0\n-0.048080 -0.000059 5.556841\n-0.000039 6.867109 -0.000093\n-8.830876 0.000083 0.286216\nK Li Mn P C O\n2 4 2 2 2 14\ndirect\n0.220968 0.465905 0.771943 K\n0.778950 0.965909 0.228005 K\n0.205514 0.919490 0.800280 Li\n0.658599 0.069923 0.852089 Li\n0.341284 0.569912 0.147887 Li\n0.794394 0.419490 0.199688 Li\n0.778122 0.770032 0.623269 Mn\n0.221809 0.269998 0.376708 Mn\n0.716408 0.279056 0.569887 P\n0.283516 0.779061 0.430087 P\n0.716221 0.729973 0.943608 C\n0.283721 0.229990 0.056366 C\n0.346244 0.137048 0.934101 O\n0.936574 0.786590 0.916596 O\n0.553275 0.778303 0.845678 O\n0.803665 0.095761 0.658242 O\n0.782146 0.460854 0.663394 O\n0.161514 0.784953 0.593105 O\n0.439642 0.266171 0.557075 O\n0.560282 0.766227 0.442906 O\n0.838410 0.284946 0.406870 O\n0.217741 0.960832 0.336560 O\n0.196298 0.595733 0.341757 O\n0.446679 0.278286 0.154301 O\n0.063387 0.286654 0.083381 O\n0.653662 0.637038 0.065877 O\n",
"nsites": 26,
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"elements": [
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],
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"volume_molar": 7.8029970958854795,
"formula_full": "K2 Li4 Mn2 P2 C2 O14",
"formula_reduced": "KLi2MnPCO7",
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"spacegroup": 4
},
{
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},
{
"id": "mp-1211795",
"created_at": "2022-09-04T14:46:07.275529Z",
"structure_string": "K2 Na2 Si10 Sn2 W6 O26\n1.0\n8.177344 5.336801 0.000000\n-8.177344 5.336801 0.000000\n0.000000 2.535046 9.001331\nK Na Si Sn W O\n2 2 10 2 6 26\ndirect\n0.602096 0.602096 0.116282 K\n0.397904 0.397904 0.883718 K\n0.873748 0.126252 0.000000 Na\n0.126252 0.873748 0.000000 Na\n0.316104 0.116809 0.244804 Si\n0.683896 0.883191 0.755196 Si\n0.883191 0.683896 0.755196 Si\n0.116809 0.316104 0.244804 Si\n0.811012 0.188988 0.500000 Si\n0.188988 0.811012 0.500000 Si\n0.657425 0.231031 0.228033 Si\n0.342575 0.768969 0.771967 Si\n0.768969 0.342575 0.771967 Si\n0.231031 0.657425 0.228033 Si\n0.500000 0.000000 0.000000 Sn\n0.000000 0.500000 0.000000 Sn\n0.898159 0.898159 0.272591 W\n0.101841 0.101841 0.727409 W\n0.551162 0.736297 0.424092 W\n0.448838 0.263703 0.575908 W\n0.263703 0.448838 0.575908 W\n0.736297 0.551162 0.424092 W\n0.687533 0.182154 0.396226 O\n0.312467 0.817846 0.603774 O\n0.817846 0.312467 0.603774 O\n0.182154 0.687533 0.396226 O\n0.780421 0.780421 0.767354 O\n0.219579 0.219579 0.232646 O\n0.403943 0.783892 0.143340 O\n0.596057 0.216108 0.856660 O\n0.216108 0.596057 0.856660 O\n0.783892 0.403943 0.143340 O\n0.640537 0.092440 0.144004 O\n0.359463 0.907560 0.855996 O\n0.907560 0.359463 0.855996 O\n0.092440 0.640537 0.144004 O\n0.322523 0.047644 0.098252 O\n0.677477 0.952356 0.901748 O\n0.952356 0.677477 0.901748 O\n0.047644 0.322523 0.098252 O\n0.757313 0.017229 0.600430 O\n0.242687 0.982771 0.399570 O\n0.982771 0.242687 0.399570 O\n0.017229 0.757313 0.600430 O\n0.488977 0.240312 0.253002 O\n0.511023 0.759688 0.746998 O\n0.759688 0.511023 0.746998 O\n0.240312 0.488977 0.253002 O\n",
"nsites": 48,
"nelements": 6,
"elements": [
"K",
"Na",
"Si",
"Sn",
"W",
"O"
],
"chemical_system": "K-Na-O-Si-Sn-W",
"density": 4.568455700008188,
"density_atomic": 0.061095782690988726,
"volume": 785.6516094208205,
"volume_molar": 9.856884542193173,
"formula_full": "K2 Na2 Si10 Sn2 W6 O26",
"formula_reduced": "KNaSi5SnW3O13",
"formula_anonymous": "ABCD3E5F13",
"energy": -361.95779295,
"energy_per_atom": -7.540787353125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -317.46779295,
"band_gap": 0.5925999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9991916,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.002000Z",
"spacegroup": 12
}
]
}