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{
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{
"id": "mp-1223448",
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"structure_string": "La3 Ce3 Si6 B6 O30\n1.0\n6.855291 0.000000 0.000000\n-0.010167 6.857969 0.000000\n-0.009809 -0.038166 11.904578\nLa Ce Si B O\n3 3 6 6 30\ndirect\n0.999975 0.597622 0.000058 La\n0.666487 0.200691 0.201069 La\n0.666930 0.700783 0.700631 La\n0.333171 0.701344 0.298943 Ce\n0.333469 0.201500 0.798345 Ce\n0.999930 0.096758 0.500092 Ce\n0.833246 0.709030 0.291416 Si\n0.833562 0.208196 0.790725 Si\n0.499932 0.081900 0.499812 Si\n0.499713 0.581872 0.999695 Si\n0.166626 0.209126 0.209698 Si\n0.167017 0.709949 0.708900 Si\n0.333315 0.946117 0.054065 B\n0.333044 0.445932 0.553934 B\n0.000388 0.107869 0.999961 B\n0.000375 0.608349 0.499933 B\n0.666638 0.446045 0.446011 B\n0.666398 0.946093 0.945906 B\n0.004638 0.162540 0.304969 O\n0.003722 0.663324 0.803511 O\n0.669438 0.872872 0.266738 O\n0.669930 0.372822 0.766752 O\n0.337006 0.962089 0.429212 O\n0.337948 0.461575 0.928906 O\n0.328774 0.375956 0.233773 O\n0.329186 0.876018 0.733541 O\n0.996956 0.663446 0.196953 O\n0.996122 0.162771 0.695582 O\n0.662919 0.463175 0.070236 O\n0.663720 0.963916 0.569749 O\n0.833228 0.981287 0.018915 O\n0.833325 0.481420 0.519009 O\n0.499978 0.038141 0.000218 O\n0.500104 0.537875 0.500205 O\n0.166730 0.481081 0.480853 O\n0.166869 0.980829 0.981112 O\n0.640432 0.231422 0.423801 O\n0.640143 0.731330 0.923870 O\n0.307326 0.020369 0.172641 O\n0.307180 0.520569 0.672362 O\n0.973935 0.748848 0.404013 O\n0.974567 0.247639 0.903465 O\n0.692573 0.520081 0.327951 O\n0.692666 0.019720 0.827765 O\n0.359126 0.731164 0.075930 O\n0.358742 0.231089 0.575845 O\n0.026456 0.248096 0.096811 O\n0.026845 0.749358 0.596121 O\n",
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"formula_full": "La3 Ce3 Si6 B6 O30",
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"spacegroup": 1
},
{
"id": "mp-1044058",
"created_at": "2022-09-04T14:41:03.256900Z",
"structure_string": "La2 Zn2 Fe2 Bi2 O12\n1.0\n6.222247 0.000000 0.000000\n0.000000 5.562696 0.000000\n0.000000 5.440975 8.008838\nLa Zn Fe Bi O\n2 2 2 2 12\ndirect\n0.167092 0.722113 0.249857 La\n0.832908 0.722113 0.749857 La\n0.870954 0.240170 0.236315 Zn\n0.129046 0.240170 0.736315 Zn\n0.726898 0.980421 0.006601 Fe\n0.273102 0.980421 0.506601 Fe\n0.694732 0.497496 0.492304 Bi\n0.305268 0.497496 0.992304 Bi\n0.207330 0.898897 0.736990 O\n0.073590 0.245914 0.938131 O\n0.060657 0.652123 0.557051 O\n0.939343 0.652123 0.057051 O\n0.926410 0.245914 0.438131 O\n0.792670 0.898897 0.236990 O\n0.768430 0.140626 0.761861 O\n0.539269 0.769374 0.565821 O\n0.606672 0.352865 0.955068 O\n0.393328 0.352865 0.455068 O\n0.460731 0.769374 0.065821 O\n0.231570 0.140626 0.261861 O\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Bi-Fe-La-O-Zn",
"density": 6.770647309676014,
"density_atomic": 0.07214860081317169,
"volume": 277.20565297988054,
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"formula_full": "La2 Zn2 Fe2 Bi2 O12",
"formula_reduced": "LaZnFeBiO6",
"formula_anonymous": "ABCDE6",
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},
{
"id": "mp-1043750",
"created_at": "2022-09-04T14:41:01.040525Z",
"structure_string": "Mg2 Ta2 Ti2 P6 O24\n1.0\n8.589241 -0.259452 -0.180937\n4.315475 7.430953 -0.180937\n4.315475 2.398227 7.035645\nMg Ta Ti P O\n2 2 2 6 24\ndirect\n0.004064 0.004064 0.004064 Mg\n0.504064 0.504064 0.504064 Mg\n0.356139 0.356139 0.356139 Ta\n0.856139 0.856139 0.856139 Ta\n0.144896 0.144896 0.144896 Ti\n0.644896 0.644896 0.644896 Ti\n0.045301 0.449550 0.751504 P\n0.449550 0.751504 0.045301 P\n0.751504 0.045301 0.449550 P\n0.251504 0.949550 0.545301 P\n0.545301 0.251504 0.949550 P\n0.949550 0.545301 0.251504 P\n0.108604 0.507821 0.316366 O\n0.316366 0.108604 0.507821 O\n0.059660 0.257939 0.908060 O\n0.507821 0.316366 0.108604 O\n0.007821 0.608604 0.816366 O\n0.240972 0.439729 0.592533 O\n0.257939 0.908060 0.059660 O\n0.439729 0.592533 0.240972 O\n0.181441 0.994207 0.391213 O\n0.592533 0.240972 0.439729 O\n0.092533 0.939729 0.740972 O\n0.391213 0.181441 0.994207 O\n0.608604 0.816366 0.007821 O\n0.908060 0.059660 0.257939 O\n0.408060 0.757939 0.559660 O\n0.816366 0.007821 0.608604 O\n0.559660 0.408060 0.757939 O\n0.740972 0.092533 0.939729 O\n0.757939 0.559660 0.408060 O\n0.994207 0.391213 0.181441 O\n0.494207 0.681441 0.891213 O\n0.939729 0.740972 0.092533 O\n0.681441 0.891213 0.494207 O\n0.891213 0.494207 0.681441 O\n",
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"elements": [
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"O"
],
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"volume": 464.7957290937278,
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"formula_full": "Mg2 Ta2 Ti2 P6 O24",
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"spacegroup": 161
},
{
"id": "mp-1203862",
"created_at": "2022-09-04T14:41:00.984703Z",
"structure_string": "U4 P8 H40 C4 O44\n1.0\n7.637589 0.000000 0.000000\n0.000000 9.735345 0.000000\n0.000000 0.000000 14.903948\nU P H C O\n4 8 40 4 44\ndirect\n0.339851 0.250000 0.937575 U\n0.839851 0.250000 0.562425 U\n0.660149 0.750000 0.062425 U\n0.160149 0.750000 0.437575 U\n0.544511 0.093910 0.132938 P\n0.044511 0.406090 0.367062 P\n0.455489 0.593910 0.867062 P\n0.955489 0.906090 0.632938 P\n0.455489 0.906090 0.867062 P\n0.955489 0.593910 0.632938 P\n0.544511 0.406090 0.132938 P\n0.044511 0.093910 0.367062 P\n0.749177 0.250000 0.067480 H\n0.249177 0.250000 0.432520 H\n0.250823 0.750000 0.932520 H\n0.750823 0.750000 0.567480 H\n0.763551 0.250000 0.187041 H\n0.263551 0.250000 0.312959 H\n0.236449 0.750000 0.812959 H\n0.736449 0.750000 0.687041 H\n0.293420 0.169374 0.734158 H\n0.793420 0.330626 0.765842 H\n0.706580 0.669374 0.265842 H\n0.206580 0.830626 0.234158 H\n0.706580 0.830626 0.265842 H\n0.206580 0.669374 0.234158 H\n0.293420 0.330626 0.734158 H\n0.793420 0.169374 0.765842 H\n0.523585 0.035796 0.278460 H\n0.023585 0.464204 0.221540 H\n0.476415 0.535796 0.721540 H\n0.976415 0.964204 0.778460 H\n0.476415 0.964204 0.721540 H\n0.976415 0.535796 0.778460 H\n0.523585 0.464204 0.278460 H\n0.023585 0.035796 0.221540 H\n0.713096 0.003932 0.386215 H\n0.213096 0.496068 0.113785 H\n0.286904 0.503932 0.613785 H\n0.786904 0.996068 0.886215 H\n0.286904 0.996068 0.613785 H\n0.786904 0.503932 0.886215 H\n0.713096 0.496068 0.386215 H\n0.213096 0.003932 0.113785 H\n0.548186 0.903190 0.394931 H\n0.048186 0.596810 0.105069 H\n0.451814 0.403190 0.605069 H\n0.951814 0.096810 0.894931 H\n0.451814 0.096810 0.605069 H\n0.951814 0.403190 0.894931 H\n0.548186 0.596810 0.394931 H\n0.048186 0.903190 0.105069 H\n0.672347 0.250000 0.129842 C\n0.172347 0.250000 0.370158 C\n0.327653 0.750000 0.870158 C\n0.827653 0.750000 0.629842 C\n0.573709 0.250000 0.918351 O\n0.073709 0.250000 0.581649 O\n0.426291 0.750000 0.081649 O\n0.926291 0.750000 0.418351 O\n0.101931 0.250000 0.956755 O\n0.601931 0.250000 0.543245 O\n0.898069 0.750000 0.043245 O\n0.398069 0.750000 0.456755 O\n0.329243 0.025757 0.883530 O\n0.829243 0.474243 0.616470 O\n0.670757 0.525757 0.116470 O\n0.170757 0.974243 0.383530 O\n0.670757 0.974243 0.116470 O\n0.170757 0.525757 0.383530 O\n0.329243 0.474243 0.883530 O\n0.829243 0.025757 0.616470 O\n0.391559 0.104901 0.066223 O\n0.891559 0.395099 0.433777 O\n0.608441 0.604901 0.933777 O\n0.108441 0.895099 0.566223 O\n0.608441 0.895099 0.933777 O\n0.108441 0.604901 0.566223 O\n0.391559 0.395099 0.066223 O\n0.891559 0.104901 0.433777 O\n0.273335 0.250000 0.773184 O\n0.773335 0.250000 0.726816 O\n0.726665 0.750000 0.226816 O\n0.226665 0.750000 0.273184 O\n0.456150 0.083904 0.228122 O\n0.956150 0.416096 0.271878 O\n0.543850 0.583904 0.771878 O\n0.043850 0.916096 0.728122 O\n0.543850 0.916096 0.771878 O\n0.043850 0.583904 0.728122 O\n0.456150 0.416096 0.228122 O\n0.956150 0.083904 0.271878 O\n0.621780 0.953416 0.352058 O\n0.121780 0.546584 0.147942 O\n0.378220 0.453416 0.647942 O\n0.878220 0.046584 0.852058 O\n0.378220 0.046584 0.647942 O\n0.878220 0.453416 0.852058 O\n0.621780 0.546584 0.352058 O\n0.121780 0.953416 0.147942 O\n",
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{
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"created_at": "2022-09-04T14:41:10.729743Z",
"structure_string": "Li4 Sc2 P2 C2 O14\n1.0\n6.577452 0.000000 0.000000\n0.000000 5.022800 0.000000\n0.000000 0.143005 8.602678\nLi Sc P C O\n4 2 2 2 14\ndirect\n0.997668 0.775192 0.781142 Li\n0.502332 0.775192 0.781142 Li\n0.497668 0.224808 0.218858 Li\n0.002332 0.224808 0.218858 Li\n0.250000 0.224985 0.649670 Sc\n0.750000 0.775015 0.350330 Sc\n0.750000 0.286364 0.579909 P\n0.250000 0.713636 0.420091 P\n0.250000 0.263075 0.947775 C\n0.750000 0.736925 0.052225 C\n0.750000 0.706421 0.905646 O\n0.250000 0.029909 0.882123 O\n0.250000 0.468219 0.848970 O\n0.939673 0.181880 0.665554 O\n0.560327 0.181880 0.665554 O\n0.250000 0.809029 0.593101 O\n0.750000 0.596937 0.572828 O\n0.250000 0.403063 0.427172 O\n0.750000 0.190971 0.406899 O\n0.439673 0.818120 0.334446 O\n0.060327 0.818120 0.334446 O\n0.750000 0.531781 0.151030 O\n0.750000 0.970091 0.117877 O\n0.250000 0.293579 0.094354 O\n",
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{
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"created_at": "2022-09-04T14:41:00.954830Z",
"structure_string": "Ti3 Cr2 Sb1 P6 O24\n1.0\n7.540876 -4.368288 0.000000\n7.540876 4.368288 0.000000\n5.010408 0.000000 7.130397\nTi Cr Sb P O\n3 2 1 6 24\ndirect\n0.145400 0.145400 0.145400 Ti\n0.353163 0.353163 0.353163 Ti\n0.645743 0.645743 0.645743 Ti\n0.000517 0.000517 0.000517 Cr\n0.498363 0.498363 0.498363 Cr\n0.852181 0.852181 0.852181 Sb\n0.442053 0.750465 0.050696 P\n0.750465 0.050696 0.442053 P\n0.956795 0.536184 0.261462 P\n0.261462 0.956795 0.536184 P\n0.536184 0.261462 0.956795 P\n0.050696 0.442053 0.750465 P\n0.476083 0.337703 0.110669 O\n0.110669 0.476083 0.337703 O\n0.252832 0.914570 0.061289 O\n0.337703 0.110669 0.476083 O\n0.589780 0.804485 0.038254 O\n0.414061 0.587809 0.240230 O\n0.914570 0.061289 0.252832 O\n0.587809 0.240230 0.414061 O\n0.998187 0.383705 0.191199 O\n0.240230 0.414061 0.587809 O\n0.954632 0.728357 0.106659 O\n0.191199 0.998187 0.383705 O\n0.804485 0.038254 0.589780 O\n0.061289 0.252832 0.914570 O\n0.764242 0.553371 0.420740 O\n0.038254 0.589780 0.804485 O\n0.420740 0.764242 0.553371 O\n0.106659 0.954632 0.728357 O\n0.553371 0.420740 0.764242 O\n0.383705 0.191199 0.998187 O\n0.699839 0.878581 0.499704 O\n0.728357 0.106659 0.954632 O\n0.878581 0.499704 0.699839 O\n0.499704 0.699839 0.878581 O\n",
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},
{
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"structure_string": "Li2 Sb2 P2 O4 F12\n1.0\n6.135721 0.000000 0.000000\n-0.690018 7.589678 0.000000\n-2.005998 -0.373918 7.821903\nLi Sb P O F\n2 2 2 4 12\ndirect\n0.272837 0.362386 0.060345 Li\n0.642240 0.744511 0.679532 Li\n0.476227 0.251573 0.738156 Sb\n0.573653 0.775630 0.215349 Sb\n0.229965 0.828901 0.837705 P\n0.762797 0.190782 0.212963 P\n0.199194 0.018053 0.833591 O\n0.435995 0.758734 0.961006 O\n0.558433 0.262016 0.112657 O\n0.782028 0.991599 0.201830 O\n0.234836 0.377305 0.822262 F\n0.224748 0.738781 0.661721 F\n0.978743 0.269476 0.158193 F\n0.288254 0.216066 0.506803 F\n0.348765 0.917974 0.249654 F\n0.378488 0.565678 0.229006 F\n0.594325 0.498598 0.673141 F\n0.596872 0.974572 0.720585 F\n0.709795 0.776000 0.455897 F\n0.016740 0.720634 0.873500 F\n0.821706 0.251638 0.403631 F\n0.800559 0.641761 0.172396 F\n",
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"id": "mp-771701",
"created_at": "2022-09-04T14:41:09.829401Z",
"structure_string": "Li8 V4 B4 P4 O28\n1.0\n-0.000095 6.212512 0.000028\n0.429541 0.000041 10.481233\n8.695044 -0.000156 -5.101832\nLi V B P O\n8 4 4 4 28\ndirect\n0.525454 0.216769 0.183726 Li\n0.525441 0.716731 0.183681 Li\n0.974567 0.216748 0.183739 Li\n0.974576 0.716748 0.183681 Li\n0.474577 0.783256 0.816313 Li\n0.474564 0.283249 0.816265 Li\n0.025436 0.783260 0.816309 Li\n0.025449 0.283247 0.816271 Li\n0.749965 0.058408 0.328356 V\n0.250009 0.441602 0.671639 V\n0.749961 0.558280 0.328353 V\n0.249995 0.941618 0.671639 V\n0.750012 0.399992 0.059491 B\n0.750000 0.899917 0.059543 B\n0.250006 0.600079 0.940450 B\n0.250011 0.100034 0.940505 B\n0.250008 0.578731 0.439764 P\n0.249934 0.078718 0.439799 P\n0.749992 0.421279 0.560210 P\n0.750005 0.921273 0.560229 P\n0.250007 0.185150 0.087146 O\n0.250009 0.685152 0.087133 O\n0.750018 0.814844 0.912855 O\n0.750006 0.314867 0.912880 O\n0.750015 0.554911 0.135527 O\n0.749985 0.054912 0.135570 O\n0.250006 0.445090 0.864416 O\n0.250013 0.945086 0.864487 O\n0.750014 0.356319 0.174926 O\n0.749987 0.856296 0.174905 O\n0.250003 0.643705 0.825086 O\n0.250011 0.143667 0.825081 O\n0.749975 0.277542 0.413600 O\n0.750019 0.777561 0.413592 O\n0.250025 0.722439 0.586420 O\n0.249988 0.222472 0.586395 O\n0.250018 0.450777 0.474381 O\n0.249991 0.950797 0.474498 O\n0.750014 0.549205 0.525504 O\n0.749989 0.049243 0.525622 O\n0.053929 0.568724 0.339493 O\n0.053843 0.068612 0.339529 O\n0.446113 0.568725 0.339505 O\n0.446036 0.068615 0.339514 O\n0.553900 0.431390 0.660473 O\n0.553928 0.931286 0.660518 O\n0.946092 0.431380 0.660471 O\n0.946100 0.931294 0.660514 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"V",
"B",
"P",
"O"
],
"chemical_system": "B-Li-O-P-V",
"density": 2.5043577137876145,
"density_atomic": 0.08278855131813251,
"volume": 579.7903120148806,
"volume_molar": 7.274122646329022,
"formula_full": "Li8 V4 B4 P4 O28",
"formula_reduced": "Li2VBPO7",
"formula_anonymous": "ABCD2E7",
"energy": -364.17663958,
"energy_per_atom": -7.587013324583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.14063958,
"band_gap": 1.5137,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.54e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.719000Z",
"spacegroup": 11
}
]
}