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{
"id": "mp-1204092",
"created_at": "2022-09-04T14:46:03.009235Z",
"structure_string": "Na12 Zn6 B18 P12 H6 O76\n1.0\n5.921004 -10.255480 0.000000\n5.921004 10.255480 0.000000\n0.000000 0.000000 12.259744\nNa Zn B P H O\n12 6 18 12 6 76\ndirect\n0.288028 0.270815 0.707512 Na\n0.729185 0.017213 0.707512 Na\n0.982787 0.711972 0.707512 Na\n0.711972 0.729185 0.207512 Na\n0.270815 0.982787 0.207512 Na\n0.017213 0.288028 0.207512 Na\n0.333333 0.666667 0.363202 Na\n0.666667 0.333333 0.863202 Na\n0.666667 0.333333 0.351080 Na\n0.333333 0.666667 0.851080 Na\n0.000000 0.000000 0.950153 Na\n0.000000 0.000000 0.450153 Na\n0.994974 0.493830 0.452891 Zn\n0.506170 0.501144 0.452891 Zn\n0.498856 0.005026 0.452891 Zn\n0.005026 0.506170 0.952891 Zn\n0.493830 0.498856 0.952891 Zn\n0.501144 0.994974 0.952891 Zn\n0.955494 0.703678 0.303602 B\n0.296322 0.251816 0.303602 B\n0.748184 0.044506 0.303602 B\n0.044506 0.296322 0.803602 B\n0.703678 0.748184 0.803602 B\n0.251816 0.955494 0.803602 B\n0.909823 0.505853 0.198713 B\n0.494147 0.403970 0.198713 B\n0.596030 0.090177 0.198713 B\n0.090177 0.494147 0.698713 B\n0.505853 0.596030 0.698713 B\n0.403970 0.909823 0.698713 B\n0.039122 0.288908 0.602312 B\n0.711092 0.750213 0.602312 B\n0.249787 0.960878 0.602312 B\n0.960878 0.711092 0.102312 B\n0.288908 0.249787 0.102312 B\n0.750213 0.039122 0.102312 B\n0.187960 0.379712 0.418206 P\n0.620288 0.808248 0.418206 P\n0.191752 0.812040 0.418206 P\n0.812040 0.620288 0.918206 P\n0.379712 0.191752 0.918206 P\n0.808248 0.187960 0.918206 P\n0.803441 0.184695 0.492450 P\n0.815305 0.618746 0.492450 P\n0.381254 0.196559 0.492450 P\n0.196559 0.815305 0.992450 P\n0.184695 0.381254 0.992450 P\n0.618746 0.803441 0.992450 P\n0.832583 0.340960 0.117675 H\n0.659040 0.491623 0.117675 H\n0.508377 0.167417 0.117675 H\n0.167417 0.659040 0.617675 H\n0.340960 0.508377 0.617675 H\n0.491623 0.832583 0.617675 H\n0.113533 0.274742 0.509872 O\n0.725258 0.838790 0.509872 O\n0.161210 0.886467 0.509872 O\n0.886467 0.725258 0.009872 O\n0.274742 0.161210 0.009872 O\n0.838790 0.113533 0.009872 O\n0.103722 0.431666 0.368111 O\n0.568334 0.672056 0.368111 O\n0.327944 0.896278 0.368111 O\n0.896278 0.568334 0.868111 O\n0.431666 0.327944 0.868111 O\n0.672056 0.103722 0.868111 O\n0.932026 0.565247 0.299600 O\n0.434753 0.366779 0.299600 O\n0.633221 0.067974 0.299600 O\n0.067974 0.434753 0.799600 O\n0.565247 0.633221 0.799600 O\n0.366779 0.932026 0.799600 O\n0.060438 0.424817 0.602698 O\n0.575183 0.635620 0.602698 O\n0.364380 0.939562 0.602698 O\n0.939562 0.575183 0.102698 O\n0.424817 0.364380 0.102698 O\n0.635620 0.060438 0.102698 O\n0.907526 0.575909 0.539593 O\n0.424091 0.331617 0.539593 O\n0.668383 0.092474 0.539593 O\n0.092474 0.424091 0.039593 O\n0.575909 0.668383 0.039593 O\n0.331617 0.907526 0.039593 O\n0.204290 0.301855 0.322095 O\n0.698145 0.902435 0.322095 O\n0.097565 0.795710 0.322095 O\n0.795710 0.698145 0.822095 O\n0.301855 0.097565 0.822095 O\n0.902435 0.204290 0.822095 O\n0.898985 0.193436 0.585251 O\n0.806564 0.705548 0.585251 O\n0.294452 0.101015 0.585251 O\n0.101015 0.806564 0.085251 O\n0.193436 0.294452 0.085251 O\n0.705548 0.898985 0.085251 O\n0.083615 0.262907 0.703300 O\n0.737093 0.820708 0.703300 O\n0.179292 0.916385 0.703300 O\n0.916385 0.737093 0.203300 O\n0.262907 0.179292 0.203300 O\n0.820708 0.083615 0.203300 O\n0.825899 0.317381 0.456078 O\n0.682619 0.508518 0.456078 O\n0.491482 0.174101 0.456078 O\n0.174101 0.682619 0.956078 O\n0.317381 0.491482 0.956078 O\n0.508518 0.825899 0.956078 O\n0.852850 0.371436 0.194178 O\n0.628564 0.481414 0.194178 O\n0.518586 0.147150 0.194178 O\n0.147150 0.628564 0.694178 O\n0.371436 0.518586 0.694178 O\n0.481414 0.852850 0.694178 O\n0.170149 0.681235 0.461565 O\n0.318765 0.488914 0.461565 O\n0.511086 0.829851 0.461565 O\n0.829851 0.318765 0.961565 O\n0.681235 0.511086 0.961565 O\n0.488914 0.170149 0.961565 O\n0.836082 0.118488 0.394249 O\n0.881512 0.717594 0.394249 O\n0.282406 0.163918 0.394249 O\n0.163918 0.881512 0.894249 O\n0.118488 0.282406 0.894249 O\n0.717594 0.836082 0.894249 O\n0.000000 0.000000 0.750375 O\n0.000000 0.000000 0.250375 O\n0.333333 0.666667 0.163627 O\n0.666667 0.333333 0.663627 O\n",
"nsites": 130,
"nelements": 6,
"elements": [
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"Zn",
"B",
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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,
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"energy_uncorrected": -864.56613604,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.313000Z",
"spacegroup": 173
},
{
"id": "mp-772546",
"created_at": "2022-09-04T14:46:00.987913Z",
"structure_string": "Na10 Li2 Mn4 P4 C4 O28\n1.0\n6.813055 0.000000 0.000000\n-0.046153 8.979896 0.000000\n-0.026938 -0.026310 10.351717\nNa Li Mn P C O\n10 2 4 4 4 28\ndirect\n0.247845 0.917797 0.879490 Na\n0.250293 0.917592 0.380646 Na\n0.000682 0.741954 0.623929 Na\n0.499287 0.741660 0.623725 Na\n0.002015 0.740762 0.124321 Na\n0.498196 0.740611 0.124010 Na\n0.502003 0.258143 0.875039 Na\n0.501489 0.259225 0.377438 Na\n0.998639 0.258815 0.377493 Na\n0.751794 0.084219 0.119709 Na\n0.991987 0.267468 0.877873 Li\n0.752846 0.084765 0.622605 Li\n0.749579 0.637176 0.887850 Mn\n0.750087 0.637478 0.389772 Mn\n0.248896 0.359249 0.612692 Mn\n0.247788 0.360934 0.109132 Mn\n0.245885 0.585627 0.850312 P\n0.249982 0.588267 0.351812 P\n0.753032 0.404591 0.649991 P\n0.749811 0.411417 0.146651 P\n0.755773 0.944785 0.864287 C\n0.750063 0.943977 0.371714 C\n0.248339 0.061135 0.633211 C\n0.249051 0.060942 0.131533 C\n0.250578 0.917152 0.643817 O\n0.250805 0.916946 0.142049 O\n0.750175 0.883501 0.978366 O\n0.750628 0.890206 0.488680 O\n0.749220 0.859453 0.762436 O\n0.750473 0.853793 0.272530 O\n0.065599 0.680786 0.890909 O\n0.432432 0.673819 0.893487 O\n0.066853 0.680515 0.392010 O\n0.434187 0.681015 0.392142 O\n0.248632 0.570226 0.700100 O\n0.750368 0.562478 0.588516 O\n0.249444 0.569716 0.201632 O\n0.749776 0.569412 0.086331 O\n0.236378 0.426345 0.908867 O\n0.761959 0.423504 0.800551 O\n0.250302 0.431684 0.414082 O\n0.752938 0.429152 0.296887 O\n0.568226 0.311193 0.612303 O\n0.932158 0.310657 0.606323 O\n0.564838 0.319746 0.106891 O\n0.931177 0.319400 0.102903 O\n0.245159 0.145252 0.735807 O\n0.248407 0.144706 0.234357 O\n0.249717 0.122773 0.519500 O\n0.247964 0.123079 0.018122 O\n0.767049 0.088478 0.851001 O\n0.749202 0.086423 0.354168 O\n",
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"elements": [
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"density": 2.8407534957080305,
"density_atomic": 0.0821065400112256,
"volume": 633.3234842546108,
"volume_molar": 7.334544555374826,
"formula_full": "Na10 Li2 Mn4 P4 C4 O28",
"formula_reduced": "Na5LiMn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -373.84751271,
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"updated_at": "2021-11-28T01:37:21.502000Z",
"spacegroup": 1
},
{
"id": "mp-1200033",
"created_at": "2022-09-04T14:46:00.798852Z",
"structure_string": "Gd4 H8 C8 S4 N4 O36\n1.0\n8.841401 0.000000 0.000000\n0.000000 6.672091 0.000000\n0.000000 6.039819 14.205422\nGd H C S N O\n4 8 8 4 4 36\ndirect\n0.731203 0.327817 0.417247 Gd\n0.768797 0.327817 0.917247 Gd\n0.268797 0.672183 0.582753 Gd\n0.231203 0.672183 0.082753 Gd\n0.886557 0.197543 0.598707 H\n0.613443 0.197543 0.098707 H\n0.113443 0.802457 0.401293 H\n0.386557 0.802457 0.901293 H\n0.026861 0.249460 0.533046 H\n0.473139 0.249460 0.033046 H\n0.973139 0.750540 0.466954 H\n0.526861 0.750540 0.966954 H\n0.028955 0.607172 0.277414 C\n0.471045 0.607172 0.777414 C\n0.971045 0.392828 0.722586 C\n0.528955 0.392828 0.222586 C\n0.022955 0.341925 0.264691 C\n0.477045 0.341925 0.764691 C\n0.977045 0.658075 0.735309 C\n0.522955 0.658075 0.235309 C\n0.334657 0.265006 0.473992 S\n0.165343 0.265006 0.973992 S\n0.665343 0.734994 0.526008 S\n0.834658 0.734994 0.026008 S\n0.842641 0.045641 0.191981 N\n0.657359 0.045641 0.691981 N\n0.157359 0.954359 0.808019 N\n0.342641 0.954359 0.308019 N\n0.502717 0.266351 0.487925 O\n0.997283 0.266351 0.987925 O\n0.497283 0.733649 0.512075 O\n0.002717 0.733649 0.012075 O\n0.262144 0.423071 0.508808 O\n0.237856 0.423071 0.008808 O\n0.737856 0.576929 0.491192 O\n0.762144 0.576929 0.991192 O\n0.298754 0.322299 0.374719 O\n0.201246 0.322299 0.874719 O\n0.701246 0.677701 0.625281 O\n0.798754 0.677701 0.125281 O\n0.275501 0.045004 0.534939 O\n0.224499 0.045004 0.034939 O\n0.724499 0.954996 0.465061 O\n0.775501 0.954996 0.965061 O\n0.942736 0.604397 0.340195 O\n0.557264 0.604397 0.840195 O\n0.057264 0.395603 0.659805 O\n0.442736 0.395603 0.159805 O\n0.936579 0.220212 0.323963 O\n0.563421 0.220212 0.823963 O\n0.063421 0.779788 0.676037 O\n0.436579 0.779788 0.176037 O\n0.104061 0.347318 0.199603 O\n0.395939 0.347318 0.699603 O\n0.895939 0.652682 0.800397 O\n0.604061 0.652682 0.300397 O\n0.118646 0.729900 0.220925 O\n0.381354 0.729900 0.720925 O\n0.881354 0.270100 0.779075 O\n0.618646 0.270100 0.279075 O\n0.921089 0.202796 0.537828 O\n0.578911 0.202796 0.037828 O\n0.078911 0.797204 0.462172 O\n0.421089 0.797204 0.962172 O\n",
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"formula_full": "Gd4 H8 C8 S4 N4 O36",
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"spacegroup": 14
},
{
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{
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N\n0.902667 0.956874 0.264061 N\n0.192813 0.638606 0.235939 N\n0.996356 0.151904 0.667616 N\n0.984287 0.328740 0.832384 N\n0.003644 0.848096 0.332384 N\n0.015713 0.671260 0.167616 N\n0.621907 0.919369 0.677086 O\n0.742283 0.944821 0.822914 O\n0.378093 0.080631 0.322914 O\n0.257717 0.055179 0.177086 O\n0.888578 0.007002 0.735486 O\n0.771516 0.153092 0.764514 O\n0.111422 0.992998 0.264514 O\n0.228484 0.846908 0.235486 O\n",
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],
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"volume_molar": 7.736853779658724,
"formula_full": "Be2 H96 C40 I12 N16 O8",
"formula_reduced": "BeH48C20I6(N2O)4",
"formula_anonymous": "AB4C6D8E20F48",
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"updated_at": "2021-11-28T01:37:10.200000Z",
"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",
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"formula_full": "Li12 Fe1 Ni3 P4 C4 O28",
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"updated_at": "2021-11-28T01:37:13.789000Z",
"spacegroup": 6
}
]
}