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{
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"results": [
{
"id": "mp-777884",
"created_at": "2022-09-04T14:39:27.658830Z",
"structure_string": "Li32 Mn13 Cr3 O48\n1.0\n-4.999655 0.000000 0.000000\n-0.037305 -8.677327 0.000000\n1.624754 2.783986 19.194087\nLi Mn Cr O\n32 13 3 48\ndirect\n0.991585 0.168448 0.249443 Li\n0.875486 0.374579 0.375122 Li\n0.749710 0.250036 0.000073 Li\n0.745747 0.920398 0.000540 Li\n0.991475 0.168259 0.750177 Li\n0.755542 0.579774 0.499931 Li\n0.874633 0.374648 0.874818 Li\n0.751359 0.250263 0.499961 Li\n0.744801 0.920558 0.500884 Li\n0.624764 0.125088 0.125016 Li\n0.756156 0.579888 0.000111 Li\n0.507115 0.331589 0.250433 Li\n0.627134 0.124433 0.624831 Li\n0.500330 0.000273 0.249967 Li\n0.493981 0.668459 0.249907 Li\n0.508678 0.334338 0.750576 Li\n0.376996 0.874307 0.374851 Li\n0.500142 0.000068 0.750047 Li\n0.250064 0.750173 0.000077 Li\n0.490217 0.665610 0.749227 Li\n0.244972 0.419991 0.000196 Li\n0.372852 0.875604 0.875184 Li\n0.255067 0.080831 0.499491 Li\n0.249726 0.749670 0.500023 Li\n0.124882 0.625047 0.125027 Li\n0.242299 0.419239 0.499646 Li\n0.006135 0.831385 0.249951 Li\n0.254118 0.079676 0.999485 Li\n0.125214 0.624453 0.625131 Li\n0.000149 0.499868 0.249932 Li\n0.008749 0.831604 0.749926 Li\n0.000784 0.500105 0.749879 Li\n0.872812 0.707155 0.374365 Mn\n0.877014 0.042782 0.875721 Mn\n0.625700 0.791411 0.125020 Mn\n0.624585 0.458450 0.125004 Mn\n0.625090 0.791526 0.625106 Mn\n0.626141 0.460153 0.625696 Mn\n0.374901 0.541650 0.375001 Mn\n0.375481 0.210145 0.375579 Mn\n0.373480 0.540028 0.874344 Mn\n0.374927 0.208453 0.874957 Mn\n0.124627 0.958486 0.124955 Mn\n0.125781 0.291428 0.124950 Mn\n0.122853 0.957077 0.624356 Mn\n0.880917 0.040238 0.374914 Cr\n0.868165 0.709025 0.875137 Cr\n0.131981 0.290162 0.624927 Cr\n0.963592 0.106977 0.069094 O\n0.928379 0.785200 0.068997 O\n0.927560 0.427476 0.067959 O\n0.961907 0.102699 0.568175 O\n0.821838 0.964741 0.180990 O\n0.822704 0.322494 0.181960 O\n0.928302 0.784295 0.569094 O\n0.926021 0.426523 0.568086 O\n0.786494 0.642933 0.180849 O\n0.711763 0.853410 0.318339 O\n0.821166 0.964915 0.681052 O\n0.822016 0.323270 0.681973 O\n0.678042 0.534344 0.318976 O\n0.675724 0.176555 0.317821 O\n0.787665 0.644134 0.681146 O\n0.719577 0.856608 0.819244 O\n0.463857 0.606760 0.069006 O\n0.570891 0.714784 0.430940 O\n0.571685 0.073699 0.432091 O\n0.674419 0.533184 0.818712 O\n0.677159 0.177513 0.818009 O\n0.427811 0.927418 0.068078 O\n0.428545 0.285288 0.069043 O\n0.537327 0.394052 0.431044 O\n0.463506 0.607454 0.569100 O\n0.571876 0.712804 0.930991 O\n0.572554 0.072443 0.931928 O\n0.322465 0.822582 0.181923 O\n0.321781 0.464697 0.180934 O\n0.427513 0.927683 0.568068 O\n0.426311 0.287307 0.569237 O\n0.536383 0.392730 0.930945 O\n0.286133 0.143090 0.180909 O\n0.213259 0.357393 0.319031 O\n0.322970 0.822512 0.682060 O\n0.326184 0.467252 0.681559 O\n0.177269 0.677677 0.318003 O\n0.176053 0.037278 0.318990 O\n0.281548 0.143363 0.680857 O\n0.212088 0.355923 0.818898 O\n0.072635 0.572365 0.431970 O\n0.075862 0.217123 0.431600 O\n0.179361 0.676813 0.817860 O\n0.179033 0.035226 0.819035 O\n0.032047 0.893155 0.430820 O\n0.073653 0.574298 0.931992 O\n0.071798 0.215802 0.930928 O\n0.037955 0.896926 0.931788 O\n",
"nsites": 96,
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"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.709630947680401,
"density_atomic": 0.11528631912144773,
"volume": 832.7093859148139,
"volume_molar": 5.22363868140851,
"formula_full": "Li32 Mn13 Cr3 O48",
"formula_reduced": "Li32Mn13Cr3O48",
"formula_anonymous": "A3B13C32D48",
"energy": -657.8380645000001,
"energy_per_atom": -6.852479838541668,
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"energy_uncorrected": -597.1810645,
"band_gap": 1.2401000000000002,
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"is_magnetic": true,
"total_magnetization": 45.1673477,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.065000Z",
"spacegroup": 1
},
{
"id": "mp-1182561",
"created_at": "2022-09-04T14:39:27.726249Z",
"structure_string": "Ca3 Si6 O22\n1.0\n7.333960 0.000000 0.000000\n1.960038 7.230255 0.000000\n1.098704 3.556339 9.287301\nCa Si O\n3 6 22\ndirect\n0.464169 0.330316 0.163633 Ca\n0.535190 0.719989 0.859217 Ca\n0.552946 0.174241 0.853249 Ca\n0.842316 0.946064 0.145224 Si\n0.117934 0.101520 0.878278 Si\n0.155025 0.506297 0.890849 Si\n0.866279 0.517110 0.148050 Si\n0.825982 0.128636 0.377392 Si\n0.930023 0.937999 0.706262 Si\n0.016378 0.994810 0.029151 O\n0.893483 0.973447 0.290462 O\n0.002107 0.103389 0.745737 O\n0.642101 0.091765 0.078335 O\n0.339272 0.995216 0.876460 O\n0.095441 0.338898 0.847797 O\n0.841236 0.713858 0.188200 O\n0.066260 0.498944 0.049991 O\n0.084818 0.722757 0.765206 O\n0.916986 0.322652 0.296691 O\n0.384021 0.460198 0.904039 O\n0.683867 0.522771 0.066779 O\n0.930167 0.009045 0.532411 O\n0.597537 0.193816 0.380922 O\n0.724801 0.925734 0.779060 O\n0.459692 0.455484 0.485652 O\n0.404154 0.877054 0.463456 O\n0.280926 0.557431 0.295548 O\n0.312720 0.974109 0.352968 O\n0.830251 0.553021 0.562383 O\n0.293636 0.490802 0.436549 O\n0.719181 0.527429 0.665645 O\n",
"nsites": 31,
"nelements": 3,
"elements": [
"Ca",
"Si",
"O"
],
"chemical_system": "Ca-O-Si",
"density": 2.1604541767615255,
"density_atomic": 0.06294772244526572,
"volume": 492.4721466603515,
"volume_molar": 9.566892217961291,
"formula_full": "Ca3 Si6 O22",
"formula_reduced": "Ca3(Si3O11)2",
"formula_anonymous": "A3B6C22",
"energy": -215.00339746,
"energy_per_atom": -6.935593466451613,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.828000Z",
"spacegroup": 1
},
{
"id": "mp-675309",
"created_at": "2022-09-04T14:39:27.730070Z",
"structure_string": "Mg9 As6 O24\n1.0\n7.169167 0.000000 0.000000\n1.732525 8.740935 0.000000\n2.770663 3.275864 7.847471\nMg As O\n9 6 24\ndirect\n0.778241 0.013472 0.650325 Mg\n0.769002 0.817451 0.422416 Mg\n0.567035 0.256685 0.315320 Mg\n0.332321 0.334682 0.790447 Mg\n0.631431 0.538180 0.908928 Mg\n0.599755 0.830352 0.117984 Mg\n0.168762 0.199228 0.598997 Mg\n0.079032 0.517707 0.033191 Mg\n0.213208 0.610715 0.326098 Mg\n0.781936 0.198601 0.846526 As\n0.966268 0.168126 0.112548 As\n0.268701 0.986218 0.364688 As\n0.695395 0.460922 0.463776 As\n0.999659 0.699074 0.680269 As\n0.188819 0.893139 0.945541 As\n0.887583 0.638854 0.907500 O\n0.882952 0.233607 0.618749 O\n0.738820 0.749468 0.672603 O\n0.922371 0.155534 0.339355 O\n0.978284 0.563050 0.256657 O\n0.746485 0.055266 0.417578 O\n0.582166 0.580565 0.256392 O\n0.870798 0.730963 0.225037 O\n0.587240 0.359695 0.824667 O\n0.672551 0.012806 0.889455 O\n0.760296 0.318072 0.090229 O\n0.553750 0.298862 0.525597 O\n0.516151 0.886822 0.332904 O\n0.272948 0.089643 0.805646 O\n0.287865 0.601031 0.750666 O\n0.455991 0.495014 0.215011 O\n0.199686 0.429347 0.583624 O\n0.319801 0.154498 0.401453 O\n0.164843 0.293662 0.032589 O\n0.074712 0.907425 0.624178 O\n0.024866 0.464583 0.712769 O\n0.064831 0.746561 0.452319 O\n0.319517 0.821936 0.100729 O\n0.325926 0.638186 0.887242 O\n",
"nsites": 39,
"nelements": 3,
"elements": [
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"As",
"O"
],
"chemical_system": "As-Mg-O",
"density": 3.553169573361088,
"density_atomic": 0.07930641162429634,
"volume": 491.7635182481506,
"volume_molar": 7.593510583392798,
"formula_full": "Mg9 As6 O24",
"formula_reduced": "Mg3(AsO4)2",
"formula_anonymous": "A2B3C8",
"energy": -232.59914673000003,
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"updated_at": "2021-11-28T01:34:26.390000Z",
"spacegroup": 1
},
{
"id": "mp-1233130",
"created_at": "2022-09-04T14:39:27.768696Z",
"structure_string": "Mg1 V1 Fe1 P4 O14\n1.0\n5.053702 0.105766 0.100220\n0.159683 8.191727 0.058586\n-2.221574 0.025989 6.790915\nMg V Fe P O\n1 1 1 4 14\ndirect\n0.275952 0.150842 0.067384 Mg\n0.211009 0.517373 0.719404 V\n0.818512 0.981283 0.292099 Fe\n0.373241 0.197659 0.501907 P\n0.253286 0.765916 0.104677 P\n0.777572 0.279933 0.878189 P\n0.601714 0.695686 0.499984 P\n0.067967 0.321057 0.858122 O\n0.198319 0.653870 0.924438 O\n0.168240 0.068641 0.490889 O\n0.250697 0.370627 0.526908 O\n0.368593 0.682648 0.598051 O\n0.586757 0.424356 0.888954 O\n0.628336 0.167140 0.699328 O\n0.463989 0.651117 0.270612 O\n0.404801 0.919849 0.074948 O\n0.502651 0.199046 0.331998 O\n0.707926 0.864961 0.508988 O\n0.825685 0.558380 0.574203 O\n0.856426 0.164629 0.058923 O\n0.991713 0.806557 0.157625 O\n",
"nsites": 21,
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"elements": [
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"V",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Mg-O-P-V",
"density": 2.812233661132067,
"density_atomic": 0.07425161413150753,
"volume": 282.82213451692456,
"volume_molar": 8.110450971926545,
"formula_full": "Mg1 V1 Fe1 P4 O14",
"formula_reduced": "MgVFe(P2O7)2",
"formula_anonymous": "ABCD4E14",
"energy": -164.52022713000002,
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"updated_at": "2021-11-28T01:34:30.013000Z",
"spacegroup": 1
},
{
"id": "mp-776909",
"created_at": "2022-09-04T14:39:27.786334Z",
"structure_string": "Li4 Fe8 B8 O24\n1.0\n5.288340 0.000000 0.000000\n0.065343 9.059263 0.000000\n0.230165 0.162648 10.218590\nLi Fe B O\n4 8 8 24\ndirect\n0.653954 0.985364 0.837574 Li\n0.341359 0.994055 0.097290 Li\n0.851109 0.501564 0.605091 Li\n0.651998 0.012293 0.335840 Li\n0.846757 0.831812 0.112030 Fe\n0.158807 0.822028 0.366526 Fe\n0.666870 0.652230 0.871629 Fe\n0.342452 0.674092 0.627327 Fe\n0.664352 0.352538 0.365896 Fe\n0.844081 0.165462 0.618362 Fe\n0.336842 0.335260 0.125592 Fe\n0.150000 0.169590 0.871444 Fe\n0.839650 0.828834 0.621313 B\n0.679064 0.677817 0.385192 B\n0.168589 0.842545 0.870282 B\n0.349163 0.665081 0.124905 B\n0.655399 0.321898 0.863700 B\n0.336252 0.338175 0.618078 B\n0.826516 0.171308 0.128834 B\n0.161228 0.157415 0.367721 B\n0.736292 0.964639 0.642810 O\n0.911741 0.835780 0.901701 O\n0.305736 0.967283 0.899160 O\n0.794933 0.807290 0.335663 O\n0.708522 0.699943 0.653115 O\n0.220399 0.794042 0.172230 O\n0.081422 0.812960 0.566365 O\n0.583503 0.684129 0.068604 O\n0.804455 0.548914 0.400047 O\n0.425974 0.692909 0.426506 O\n0.293822 0.723198 0.812757 O\n0.766925 0.450666 0.832978 O\n0.233414 0.532251 0.137236 O\n0.698823 0.299806 0.163258 O\n0.591936 0.320587 0.580779 O\n0.226569 0.475483 0.619614 O\n0.427557 0.306121 0.933678 O\n0.908124 0.164143 0.416250 O\n0.773011 0.188496 0.818460 O\n0.290901 0.282271 0.327434 O\n0.193536 0.214768 0.654539 O\n0.703078 0.037386 0.136565 O\n0.082078 0.176448 0.090128 O\n0.279956 0.021127 0.357012 O\n",
"nsites": 44,
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"elements": [
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"B",
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],
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"density": 3.20535836579556,
"density_atomic": 0.08987718571521747,
"volume": 489.55693983807265,
"volume_molar": 6.700410913044831,
"formula_full": "Li4 Fe8 B8 O24",
"formula_reduced": "LiFe2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -347.2851955,
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"updated_at": "2021-11-28T01:34:35.735000Z",
"spacegroup": 1
},
{
"id": "mp-765395",
"created_at": "2022-09-04T14:39:28.049772Z",
"structure_string": "Li8 V6 P16 O58\n1.0\n-9.741335 0.000000 0.000000\n4.864453 8.458225 0.000000\n-0.023501 -0.080555 -14.109069\nLi V P O\n8 6 16 58\ndirect\n0.237160 0.903839 0.057396 Li\n0.671817 0.768300 0.058454 Li\n0.098382 0.334901 0.060131 Li\n0.762377 0.665890 0.440916 Li\n0.233230 0.335035 0.558019 Li\n0.326041 0.091166 0.440700 Li\n0.000819 0.003953 0.996458 Li\n0.956240 0.995272 0.503284 Li\n0.565767 0.567001 0.246006 V\n0.437291 0.434643 0.755268 V\n0.002146 0.566590 0.748733 V\n0.996652 0.433653 0.253385 V\n0.437613 0.998804 0.251859 V\n0.566360 0.000830 0.746749 V\n0.224148 0.913509 0.840158 P\n0.082230 0.775822 0.342846 P\n0.694741 0.916486 0.344094 P\n0.329303 0.664056 0.130077 P\n0.333422 0.663564 0.631077 P\n0.689473 0.779887 0.840652 P\n0.775245 0.686386 0.658665 P\n0.085896 0.312300 0.844680 P\n0.918424 0.692104 0.155936 P\n0.228063 0.316114 0.342366 P\n0.308391 0.221592 0.160316 P\n0.666003 0.337171 0.370026 P\n0.670239 0.332636 0.868179 P\n0.311272 0.089208 0.657509 P\n0.915339 0.220959 0.660572 P\n0.778719 0.084224 0.158819 P\n0.228186 0.015085 0.566990 O\n0.254940 0.915553 0.341371 O\n0.008749 0.789086 0.072395 O\n0.085017 0.740940 0.830401 O\n0.382471 0.915825 0.825682 O\n0.323013 0.810741 0.170468 O\n0.537895 0.920102 0.330685 O\n0.794842 0.997696 0.075313 O\n0.655186 0.917497 0.831023 O\n0.185734 0.661869 0.678643 O\n0.082772 0.617362 0.328305 O\n0.478737 0.813810 0.675778 O\n0.319522 0.653156 0.024368 O\n0.327370 0.658265 0.526177 O\n0.487445 0.675851 0.166822 O\n0.084836 0.467867 0.829576 O\n0.185675 0.511959 0.175337 O\n0.656591 0.741160 0.334059 O\n0.797277 0.797331 0.749755 O\n0.783996 0.769540 0.568724 O\n0.772191 0.788176 0.931066 O\n0.531468 0.620758 0.826971 O\n0.333235 0.513911 0.672194 O\n0.746033 0.661049 0.156872 O\n0.381295 0.471891 0.327757 O\n0.083789 0.341978 0.333125 O\n0.000133 0.797170 0.249638 O\n0.991139 0.780707 0.426659 O\n0.005981 0.205615 0.579816 O\n0.914174 0.652436 0.667481 O\n0.617408 0.531372 0.674237 O\n0.259289 0.346021 0.830943 O\n0.673814 0.489062 0.329152 O\n0.465157 0.380884 0.171827 O\n0.207155 0.212027 0.078562 O\n0.222790 0.232421 0.433108 O\n0.209293 0.198128 0.257054 O\n0.343346 0.262330 0.663641 O\n0.816233 0.476419 0.821400 O\n0.919492 0.535301 0.171098 O\n0.521712 0.336698 0.822926 O\n0.665747 0.332775 0.972635 O\n0.675162 0.341214 0.475151 O\n0.512478 0.188865 0.331208 O\n0.921351 0.381381 0.669787 O\n0.811585 0.332766 0.320245 O\n0.343489 0.083047 0.161539 O\n0.203891 0.003451 0.749454 O\n0.212120 0.986596 0.930674 O\n0.467980 0.087465 0.672097 O\n0.663760 0.183528 0.821152 O\n0.620729 0.081691 0.170093 O\n0.918781 0.258499 0.162041 O\n0.019893 0.230448 0.936220 O\n0.989393 0.197207 0.758258 O\n0.740807 0.084758 0.663451 O\n0.787354 0.990540 0.430447 O\n0.801100 0.003744 0.252607 O\n",
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"elements": [
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"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.54931616657552,
"density_atomic": 0.07569838293319743,
"volume": 1162.5083203911838,
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