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{
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{
"id": "mp-1182089",
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"structure_string": "Ca1 V2 P2 H8 O14\n1.0\n6.423006 0.000000 0.000000\n-0.013065 6.456525 0.000000\n-2.204956 -0.355131 6.370882\nCa V P H O\n1 2 2 8 14\ndirect\n0.083893 0.355253 0.494060 Ca\n0.146444 0.651782 0.057267 V\n0.576909 0.146559 0.884191 V\n0.607851 0.651731 0.963776 P\n0.106862 0.153311 0.984327 P\n0.107466 0.784729 0.429972 H\n0.351752 0.728452 0.554656 H\n0.536001 0.248131 0.465822 H\n0.372180 0.056122 0.376195 H\n0.622373 0.528896 0.342086 H\n0.692026 0.509875 0.595377 H\n0.830944 0.960770 0.488737 H\n0.071926 0.997758 0.639108 H\n0.079036 0.608968 0.800565 O\n0.478993 0.642333 0.123676 O\n0.184590 0.963389 0.118097 O\n0.852956 0.670958 0.098339 O\n0.144012 0.347415 0.139118 O\n0.224561 0.679678 0.430245 O\n0.662904 0.162150 0.140282 O\n0.242463 0.171511 0.829877 O\n0.531386 0.833984 0.815761 O\n0.560944 0.453359 0.812689 O\n0.867137 0.130765 0.836242 O\n0.434107 0.151079 0.502878 O\n0.712649 0.450935 0.465740 O\n0.980834 0.981905 0.488018 O\n",
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"formula_full": "Ca1 V2 P2 H8 O14",
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{
"id": "mp-985293",
"created_at": "2022-09-04T14:46:02.119240Z",
"structure_string": "Al4 H12 O12\n1.0\n5.078031 0.000000 0.000000\n0.000000 5.135686 0.000000\n0.000000 0.000000 7.250552\nAl H O\n4 12 12\ndirect\n0.247839 0.000032 0.499660 Al\n0.252161 0.999968 0.999660 Al\n0.747839 0.499968 0.500340 Al\n0.752161 0.500032 0.000340 Al\n0.029635 0.204931 0.752978 H\n0.081891 0.332843 0.295135 H\n0.216126 0.460991 0.020693 H\n0.283874 0.539009 0.520693 H\n0.418109 0.667157 0.795135 H\n0.470365 0.795069 0.252978 H\n0.529635 0.295069 0.247022 H\n0.581891 0.167157 0.704865 H\n0.716126 0.039009 0.979307 H\n0.783874 0.960991 0.479307 H\n0.918109 0.832843 0.204865 H\n0.970365 0.704931 0.747022 H\n0.073916 0.319955 0.433018 O\n0.087610 0.323664 0.060409 O\n0.129265 0.037967 0.750140 O\n0.370735 0.962033 0.250140 O\n0.412390 0.676336 0.560409 O\n0.426084 0.680045 0.933018 O\n0.573916 0.180045 0.566982 O\n0.587610 0.176336 0.939591 O\n0.629265 0.462033 0.249860 O\n0.870735 0.537967 0.749860 O\n0.912390 0.823664 0.439591 O\n0.926084 0.819955 0.066982 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Al-H-O",
"density": 2.7400508511392356,
"density_atomic": 0.1480788896286902,
"volume": 189.08839788176678,
"volume_molar": 4.066846243310305,
"formula_full": "Al4 H12 O12",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
"energy": -172.09318669,
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"updated_at": "2021-11-28T01:37:21.706000Z",
"spacegroup": 19
},
{
"id": "mp-772652",
"created_at": "2022-09-04T14:39:35.214004Z",
"structure_string": "Na2 Li10 Mn4 P4 C4 O28\n1.0\n6.701722 0.000000 0.000000\n0.132366 8.637624 0.000000\n0.027800 0.451874 9.998793\nNa Li Mn P C O\n2 10 4 4 4 28\ndirect\n0.498532 0.752369 0.624057 Na\n0.501468 0.247631 0.375943 Na\n0.758525 0.914778 0.880667 Li\n0.778615 0.908710 0.375479 Li\n0.966261 0.731637 0.133260 Li\n0.533526 0.733161 0.134840 Li\n0.972375 0.726843 0.636191 Li\n0.466474 0.266839 0.865160 Li\n0.033739 0.268363 0.866740 Li\n0.027625 0.273157 0.363809 Li\n0.241475 0.085222 0.119333 Li\n0.221385 0.091290 0.624521 Li\n0.243057 0.650660 0.868030 Mn\n0.248662 0.646377 0.356701 Mn\n0.756943 0.349340 0.131970 Mn\n0.751338 0.353623 0.643299 Mn\n0.747683 0.593427 0.897699 P\n0.759229 0.590362 0.389826 P\n0.252317 0.406573 0.102301 P\n0.240771 0.409638 0.610174 P\n0.249265 0.963866 0.886581 C\n0.236953 0.958318 0.387929 C\n0.750735 0.036134 0.113419 C\n0.763047 0.041682 0.612071 C\n0.745288 0.890856 0.083393 O\n0.781414 0.899564 0.575335 O\n0.251676 0.923930 0.763389 O\n0.246062 0.924888 0.263633 O\n0.240161 0.859082 0.983902 O\n0.246182 0.847215 0.480769 O\n0.924974 0.691665 0.842133 O\n0.558448 0.686122 0.853013 O\n0.931544 0.694366 0.333939 O\n0.566300 0.680255 0.344213 O\n0.757734 0.582424 0.054341 O\n0.248879 0.576172 0.149711 O\n0.770571 0.577645 0.545928 O\n0.230270 0.576240 0.661406 O\n0.751121 0.423828 0.850289 O\n0.242266 0.417576 0.945659 O\n0.769730 0.423760 0.338594 O\n0.229429 0.422355 0.454072 O\n0.441552 0.313878 0.146987 O\n0.075026 0.308335 0.157867 O\n0.433700 0.319745 0.655787 O\n0.068456 0.305634 0.666061 O\n0.759839 0.140918 0.016098 O\n0.753818 0.152785 0.519231 O\n0.748324 0.076070 0.236611 O\n0.753938 0.075112 0.736367 O\n0.254712 0.109144 0.916607 O\n0.218586 0.100436 0.424665 O\n",
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"elements": [
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"Mn",
"P",
"C",
"O"
],
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"density": 2.7400136771005967,
"density_atomic": 0.08984110037855973,
"volume": 578.7996783308503,
"volume_molar": 6.703102182213658,
"formula_full": "Na2 Li10 Mn4 P4 C4 O28",
"formula_reduced": "NaLi5Mn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -380.53208573,
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"updated_at": "2021-11-28T01:34:39.092000Z",
"spacegroup": 2
},
{
"id": "mp-510742",
"created_at": "2022-09-04T14:41:03.585911Z",
"structure_string": "Na8 Li4 Fe4 O16\n1.0\n6.337110 0.000000 0.000000\n0.000000 7.740267 0.000000\n0.000000 0.000000 8.538158\nNa Li Fe O\n8 4 4 16\ndirect\n0.738563 0.500000 0.000000 Na\n0.000000 0.758845 0.241522 Na\n0.500000 0.258845 0.258478 Na\n0.238563 0.000000 0.500000 Na\n0.761437 0.000000 0.500000 Na\n0.500000 0.741155 0.741522 Na\n0.000000 0.241155 0.758478 Na\n0.261437 0.500000 0.000000 Na\n0.500000 0.838250 0.084925 Li\n0.000000 0.338250 0.415075 Li\n0.000000 0.661750 0.584925 Li\n0.500000 0.161750 0.915075 Li\n0.000000 0.210869 0.131394 Fe\n0.500000 0.710869 0.368606 Fe\n0.500000 0.289131 0.631394 Fe\n0.000000 0.789131 0.868606 Fe\n0.755667 0.201211 0.034777 O\n0.244333 0.201211 0.034777 O\n0.500000 0.580588 0.202868 O\n0.000000 0.425166 0.198934 O\n0.500000 0.925166 0.301066 O\n0.000000 0.080588 0.297132 O\n0.255667 0.701211 0.465223 O\n0.744333 0.701211 0.465223 O\n0.744333 0.298789 0.534777 O\n0.255667 0.298789 0.534777 O\n0.000000 0.919412 0.702868 O\n0.500000 0.074834 0.698934 O\n0.000000 0.574834 0.801066 O\n0.500000 0.419412 0.797132 O\n0.755667 0.798789 0.965223 O\n0.244333 0.798789 0.965223 O\n",
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"elements": [
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],
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"density": 2.739988872941041,
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"volume": 418.80453410656156,
"volume_molar": 7.881562047862296,
"formula_full": "Na8 Li4 Fe4 O16",
"formula_reduced": "Na2LiFeO4",
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"energy": -179.96525803999998,
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"updated_at": "2021-11-28T01:35:14.488000Z",
"spacegroup": 58
},
{
"id": "mp-757222",
"created_at": "2022-09-04T14:40:09.281496Z",
"structure_string": "Li14 Fe4 P14 O48\n1.0\n5.087121 0.000000 0.000000\n0.000000 12.111126 0.000000\n0.000000 1.643834 14.972953\nLi Fe P O\n14 4 14 48\ndirect\n0.255429 0.483419 0.052953 Li\n0.202134 0.114844 0.136984 Li\n0.744571 0.983419 0.052953 Li\n0.797866 0.614844 0.136984 Li\n0.831081 0.430754 0.406925 Li\n0.168919 0.930754 0.406925 Li\n0.300137 0.250000 0.500000 Li\n0.699863 0.750000 0.500000 Li\n0.831081 0.069246 0.593075 Li\n0.168919 0.569246 0.593075 Li\n0.202134 0.385156 0.863016 Li\n0.255429 0.016581 0.947047 Li\n0.797866 0.885156 0.863016 Li\n0.744571 0.516581 0.947047 Li\n0.368726 0.296048 0.282194 Fe\n0.631274 0.796048 0.282194 Fe\n0.368726 0.203952 0.717806 Fe\n0.631274 0.703952 0.717806 Fe\n0.548464 0.250000 0.000000 P\n0.451536 0.750000 0.000000 P\n0.868629 0.340890 0.139973 P\n0.131371 0.840890 0.139973 P\n0.617642 0.046835 0.273752 P\n0.382358 0.546835 0.273752 P\n0.866298 0.191061 0.393916 P\n0.133702 0.691061 0.393916 P\n0.866298 0.308939 0.606084 P\n0.133702 0.808939 0.606084 P\n0.617642 0.453165 0.726248 P\n0.382358 0.953165 0.726248 P\n0.868629 0.159110 0.860027 P\n0.131371 0.659110 0.860027 P\n0.400312 0.141515 0.015431 O\n0.599688 0.641515 0.015431 O\n0.750032 0.246227 0.082039 O\n0.874064 0.450785 0.080313 O\n0.249968 0.746227 0.082039 O\n0.125936 0.950785 0.080313 O\n0.136558 0.289936 0.167990 O\n0.724360 0.009252 0.188997 O\n0.685306 0.342952 0.219370 O\n0.863442 0.789936 0.167990 O\n0.275640 0.509252 0.188997 O\n0.398201 0.134742 0.256595 O\n0.314694 0.842952 0.219370 O\n0.601799 0.634742 0.256595 O\n0.866553 0.106217 0.318232 O\n0.133447 0.606217 0.318232 O\n0.051960 0.288297 0.358907 O\n0.466505 0.450650 0.343968 O\n0.583207 0.234800 0.401249 O\n0.948040 0.788297 0.358907 O\n0.533495 0.950650 0.343968 O\n0.416793 0.734800 0.401249 O\n0.978992 0.128242 0.477638 O\n0.021008 0.628242 0.477638 O\n0.978992 0.371758 0.522362 O\n0.021008 0.871758 0.522362 O\n0.583207 0.265200 0.598751 O\n0.466505 0.049350 0.656032 O\n0.051960 0.211703 0.641093 O\n0.416793 0.765200 0.598751 O\n0.533495 0.549350 0.656032 O\n0.948040 0.711703 0.641093 O\n0.866553 0.393783 0.681768 O\n0.133447 0.893783 0.681768 O\n0.398201 0.365258 0.743405 O\n0.685306 0.157048 0.780630 O\n0.601799 0.865258 0.743405 O\n0.724360 0.490748 0.811003 O\n0.136558 0.210064 0.832010 O\n0.314694 0.657048 0.780630 O\n0.275640 0.990748 0.811003 O\n0.863442 0.710064 0.832010 O\n0.874064 0.049215 0.919687 O\n0.750032 0.253773 0.917961 O\n0.125936 0.549215 0.919687 O\n0.249968 0.753773 0.917961 O\n0.400312 0.358485 0.984569 O\n0.599688 0.858485 0.984569 O\n",
"nsites": 80,
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"elements": [
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"density": 2.739963281948507,
"density_atomic": 0.0867213311507985,
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"formula_full": "Li14 Fe4 P14 O48",
"formula_reduced": "Li7Fe2P7O24",
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"spacegroup": 13
},
{
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"created_at": "2022-09-04T14:40:33.419028Z",
"structure_string": "Li10 Mn4 P4 C4 O28\n1.0\n6.439375 0.000000 0.000000\n0.000000 9.577843 0.000000\n0.000000 4.715094 8.933284\nLi Mn P C O\n10 4 4 4 28\ndirect\n0.250000 0.092013 0.323828 Li\n0.027095 0.261933 0.497216 Li\n0.472905 0.261933 0.497216 Li\n0.480843 0.255361 0.990251 Li\n0.019157 0.255361 0.990251 Li\n0.972905 0.738067 0.502784 Li\n0.527095 0.738067 0.502784 Li\n0.980843 0.744639 0.009749 Li\n0.519157 0.744639 0.009749 Li\n0.750000 0.907987 0.676172 Li\n0.750000 0.337040 0.680889 Mn\n0.750000 0.337754 0.190394 Mn\n0.250000 0.662960 0.319111 Mn\n0.250000 0.662246 0.809606 Mn\n0.250000 0.415139 0.678754 P\n0.250000 0.416170 0.182232 P\n0.750000 0.584861 0.321246 P\n0.750000 0.583830 0.817768 P\n0.750000 0.039625 0.377959 C\n0.750000 0.040442 0.869812 C\n0.250000 0.960375 0.622041 C\n0.250000 0.959558 0.130188 C\n0.750000 0.077029 0.728998 O\n0.750000 0.079263 0.238647 O\n0.250000 0.106470 0.515876 O\n0.750000 0.151810 0.420069 O\n0.250000 0.101421 0.026203 O\n0.750000 0.161469 0.900130 O\n0.059367 0.323428 0.667688 O\n0.440633 0.323428 0.667688 O\n0.063633 0.313289 0.180136 O\n0.436367 0.313289 0.180136 O\n0.750000 0.412561 0.452785 O\n0.250000 0.430405 0.329533 O\n0.750000 0.416389 0.952475 O\n0.250000 0.427092 0.827343 O\n0.750000 0.569595 0.670467 O\n0.250000 0.587439 0.547215 O\n0.750000 0.572908 0.172657 O\n0.250000 0.583611 0.047525 O\n0.940633 0.676572 0.332312 O\n0.559367 0.676572 0.332312 O\n0.563633 0.686711 0.819864 O\n0.936367 0.686711 0.819864 O\n0.250000 0.848190 0.579931 O\n0.750000 0.893530 0.484124 O\n0.250000 0.838531 0.099870 O\n0.750000 0.898579 0.973797 O\n0.250000 0.922971 0.271002 O\n0.250000 0.920737 0.761353 O\n",
"nsites": 50,
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"formula_full": "Li10 Mn4 P4 C4 O28",
"formula_reduced": "Li5Mn2P2(CO7)2",
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{
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"chemical_system": "B-H-Na-O-P-Zn",
"density": 2.739830545787156,
"density_atomic": 0.08731334139168186,
"volume": 1488.8904482171702,
"volume_molar": 6.897159888756376,
"formula_full": "Na12 Zn6 B18 P12 H6 O76",
"formula_reduced": "Na6Zn3B9P6H3O38",
"formula_anonymous": "A3B3C6D6E9F38",
"energy": -916.77813604,
"energy_per_atom": -7.052139508000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -864.56613604,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6573803,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.313000Z",
"spacegroup": 173
}
]
}