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{
"id": "mp-863391",
"created_at": "2022-09-04T14:40:14.821365Z",
"structure_string": "Li4 Co8 P12 O48\n1.0\n8.750086 0.000000 0.000000\n0.000000 8.580157 0.000000\n0.000000 0.031252 12.128105\nLi Co P O\n4 8 12 48\ndirect\n0.725383 0.957093 0.067165 Li\n0.777374 0.979558 0.430346 Li\n0.277374 0.020442 0.569654 Li\n0.225383 0.042907 0.932835 Li\n0.534661 0.497890 0.129421 Co\n0.034661 0.502110 0.870579 Co\n0.464623 0.497440 0.631670 Co\n0.964623 0.502560 0.368330 Co\n0.041765 0.000356 0.136619 Co\n0.541765 0.999644 0.863381 Co\n0.956241 0.996229 0.634126 Co\n0.456241 0.003771 0.365874 Co\n0.246365 0.287934 0.252728 P\n0.391484 0.354498 0.894754 P\n0.111543 0.354008 0.601383 P\n0.611543 0.645992 0.398617 P\n0.891484 0.645502 0.105246 P\n0.746365 0.712066 0.747272 P\n0.249761 0.785178 0.751171 P\n0.105843 0.854991 0.396079 P\n0.396322 0.858203 0.104404 P\n0.896322 0.141797 0.895596 P\n0.605843 0.145009 0.603921 P\n0.749761 0.214822 0.248829 P\n0.865120 0.312864 0.314272 O\n0.652866 0.316015 0.169450 O\n0.900761 0.322406 0.886788 O\n0.582678 0.322077 0.583425 O\n0.356290 0.368417 0.172292 O\n0.427064 0.397760 0.774260 O\n0.221292 0.391046 0.917021 O\n0.996778 0.401594 0.510837 O\n0.160998 0.412768 0.318626 O\n0.272905 0.413927 0.574103 O\n0.059719 0.424394 0.711249 O\n0.498107 0.443881 0.972825 O\n0.998107 0.556119 0.027175 O\n0.559719 0.575606 0.288751 O\n0.772905 0.586073 0.425897 O\n0.660998 0.587232 0.681374 O\n0.496778 0.598406 0.489163 O\n0.721292 0.608954 0.082979 O\n0.927064 0.602240 0.225740 O\n0.856290 0.631583 0.827708 O\n0.400761 0.677594 0.113212 O\n0.082678 0.677923 0.416575 O\n0.152866 0.683985 0.830550 O\n0.365120 0.687136 0.685728 O\n0.635806 0.812478 0.816092 O\n0.836992 0.812771 0.663288 O\n0.911052 0.823942 0.086963 O\n0.613817 0.827304 0.393765 O\n0.150602 0.873751 0.665852 O\n0.074017 0.895825 0.276429 O\n0.270561 0.900606 0.430661 O\n0.517868 0.911303 0.019355 O\n0.330011 0.909939 0.822404 O\n0.236787 0.914812 0.068200 O\n0.441967 0.926850 0.216481 O\n0.988678 0.939728 0.471856 O\n0.488678 0.060272 0.528144 O\n0.941967 0.073150 0.783519 O\n0.736787 0.085188 0.931800 O\n0.830011 0.090061 0.177596 O\n0.017868 0.088697 0.980645 O\n0.770561 0.099394 0.569339 O\n0.574017 0.104175 0.723571 O\n0.650602 0.126249 0.334148 O\n0.411052 0.176058 0.913037 O\n0.113817 0.172696 0.606235 O\n0.336992 0.187229 0.336712 O\n0.135806 0.187522 0.183908 O\n",
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],
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"volume": 910.5430931091147,
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"formula_full": "Li4 Co8 P12 O48",
"formula_reduced": "LiCo2(PO4)3",
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"energy": -509.55878084,
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"spacegroup": 4
},
{
"id": "mp-1213925",
"created_at": "2022-09-04T14:40:14.824329Z",
"structure_string": "Cd4 Ge4 P4 O28\n1.0\n3.573751 -5.497527 0.000000\n3.573751 5.497527 0.000000\n0.000000 0.000000 13.439434\nCd Ge P O\n4 4 4 28\ndirect\n0.651359 0.848641 0.750000 Cd\n0.348641 0.151359 0.250000 Cd\n0.848641 0.651359 0.250000 Cd\n0.151359 0.348641 0.750000 Cd\n0.500000 0.000000 0.500000 Ge\n0.000000 0.500000 0.000000 Ge\n0.500000 0.000000 0.000000 Ge\n0.000000 0.500000 0.500000 Ge\n0.150265 0.849735 0.822222 P\n0.849735 0.150265 0.177778 P\n0.349735 0.650265 0.322222 P\n0.650265 0.349735 0.677778 P\n0.468975 0.167845 0.613379 O\n0.531025 0.832155 0.386621 O\n0.031025 0.332155 0.113379 O\n0.332155 0.031025 0.886621 O\n0.968975 0.667845 0.886621 O\n0.667845 0.968975 0.113379 O\n0.167845 0.468975 0.386621 O\n0.832155 0.531025 0.613379 O\n0.530448 0.469552 0.737002 O\n0.469552 0.530448 0.262998 O\n0.969552 0.030448 0.237002 O\n0.030448 0.969552 0.762998 O\n0.683357 0.905781 0.575967 O\n0.316643 0.094219 0.424033 O\n0.816643 0.594219 0.075967 O\n0.594219 0.816643 0.924033 O\n0.183357 0.405781 0.924033 O\n0.405781 0.183357 0.075967 O\n0.905781 0.683357 0.424033 O\n0.094219 0.316643 0.575967 O\n0.265763 0.734237 0.755885 O\n0.734237 0.265763 0.244115 O\n0.234237 0.765763 0.255885 O\n0.765763 0.234237 0.744115 O\n0.237622 0.762378 0.544369 O\n0.762378 0.237622 0.455631 O\n0.262378 0.737622 0.044369 O\n0.737622 0.262378 0.955631 O\n",
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"density_atomic": 0.07574559055443195,
"volume": 528.0835452890869,
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"formula_full": "Cd4 Ge4 P4 O28",
"formula_reduced": "CdGePO7",
"formula_anonymous": "ABCD7",
"energy": -246.89028589,
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"spacegroup": 64
},
{
"id": "mp-1041870",
"created_at": "2022-09-04T14:40:14.934802Z",
"structure_string": "Al2 Te2 W4 O16\n1.0\n5.669802 0.000000 0.000000\n0.000000 5.130703 0.000000\n0.000000 4.725112 9.748289\nAl Te W O\n2 2 4 16\ndirect\n0.665840 0.000000 0.250000 Al\n0.334160 0.000000 0.750000 Al\n0.359861 0.500000 0.250000 Te\n0.640139 0.500000 0.750000 Te\n0.153261 0.269068 0.996910 W\n0.153261 0.730932 0.503090 W\n0.846739 0.730932 0.003090 W\n0.846739 0.269068 0.496910 W\n0.406644 0.743591 0.367710 O\n0.406644 0.256409 0.132290 O\n0.593356 0.256409 0.632290 O\n0.593356 0.743591 0.867710 O\n0.875910 0.164752 0.904590 O\n0.875910 0.835248 0.595410 O\n0.124090 0.835248 0.095410 O\n0.124090 0.164752 0.404590 O\n0.631473 0.221757 0.353479 O\n0.631473 0.778243 0.146521 O\n0.368527 0.778243 0.646521 O\n0.368527 0.221757 0.853479 O\n0.884075 0.703438 0.373015 O\n0.115925 0.296562 0.626985 O\n0.884075 0.296562 0.126985 O\n0.115925 0.703438 0.873015 O\n",
"nsites": 24,
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"elements": [
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"Te",
"W",
"O"
],
"chemical_system": "Al-O-Te-W",
"density": 7.6153661714353085,
"density_atomic": 0.08463267688005023,
"volume": 283.5784106653647,
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"formula_full": "Al2 Te2 W4 O16",
"formula_reduced": "AlTe(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -194.65942352,
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"spacegroup": 13
},
{
"id": "mp-1421109",
"created_at": "2022-09-04T14:40:18.277595Z",
"structure_string": "Cr1 O2\n1.0\n6.923572 -1.487418 0.000000\n6.923572 1.487418 0.000000\n6.604024 0.000000 2.556389\nCr O\n1 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.378490 0.378490 0.378490 O\n0.621510 0.621510 0.621510 O\n",
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"elements": [
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{
"id": "mp-677135",
"created_at": "2022-09-04T14:40:14.780618Z",
"structure_string": "Li8 Co4 Cl16\n1.0\n5.748412 0.000000 0.000000\n0.000000 5.748412 0.000000\n0.000000 0.000000 7.927327\nLi Co Cl\n8 4 16\ndirect\n0.000000 0.748018 0.000000 Li\n0.251982 0.000000 0.250000 Li\n0.748018 0.000000 0.750000 Li\n0.750845 0.000000 0.250000 Li\n0.000000 0.249155 0.000000 Li\n0.000000 0.750845 0.500000 Li\n0.000000 0.251982 0.500000 Li\n0.249155 0.000000 0.750000 Li\n0.500000 0.751886 0.500000 Co\n0.248114 0.500000 0.750000 Co\n0.500000 0.248114 0.000000 Co\n0.751886 0.500000 0.250000 Co\n0.748089 0.015062 0.497685 Cl\n0.984938 0.748089 0.747685 Cl\n0.984938 0.251911 0.752315 Cl\n0.251911 0.984938 0.997685 Cl\n0.251911 0.015062 0.502315 Cl\n0.253202 0.511030 0.018331 Cl\n0.511030 0.746798 0.768331 Cl\n0.511030 0.253202 0.731669 Cl\n0.488970 0.253202 0.268331 Cl\n0.488970 0.746798 0.231669 Cl\n0.746798 0.488970 0.518331 Cl\n0.748089 0.984938 0.002315 Cl\n0.746798 0.511030 0.981669 Cl\n0.015062 0.748089 0.252315 Cl\n0.015062 0.251911 0.247685 Cl\n0.253202 0.488970 0.481669 Cl\n",
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"density": 5.4421598105001605,
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"volume": 261.9525000825153,
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"formula_full": "Li8 Co4 Cl16",
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{
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"structure_string": "Gd2 Al1 Cd1\n1.0\n0.000000 3.729305 3.729305\n3.729305 0.000000 3.729305\n3.729305 3.729305 0.000000\nGd Al Cd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Gd\n0.750000 0.750000 0.750000 Gd\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Cd\n",
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"formula_full": "Gd2 Al1 Cd1",
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{
"id": "mp-1079621",
"created_at": "2022-09-04T14:40:11.337153Z",
"structure_string": "Sm2 Cl2 O4\n1.0\n3.608432 0.000000 0.000000\n0.000000 6.146138 0.000000\n0.000000 1.911091 6.536906\nSm Cl O\n2 2 4\ndirect\n0.250000 0.143275 0.176279 Sm\n0.750000 0.856725 0.823721 Sm\n0.250000 0.746111 0.534786 Cl\n0.750000 0.253889 0.465214 Cl\n0.750000 0.462106 0.980798 O\n0.250000 0.537894 0.019202 O\n0.750000 0.932007 0.143152 O\n0.250000 0.067993 0.856848 O\n",
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"volume": 144.97498508524444,
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"formula_full": "Sm2 Cl2 O4",
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{
"id": "mp-1216497",
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"structure_string": "Zr1 Ti3 P8 O36\n1.0\n5.281173 0.000000 0.000000\n-0.073787 8.628525 0.000000\n-0.129215 -3.990029 15.536673\nZr Ti P O\n1 3 8 36\ndirect\n0.212662 0.262355 0.046479 Zr\n0.755271 0.226030 0.471616 Ti\n0.762876 0.750861 0.960288 Ti\n0.277202 0.744643 0.530177 Ti\n0.285346 0.672626 0.084413 P\n0.785722 0.834777 0.415309 P\n0.697324 0.360825 0.921831 P\n0.251443 0.145434 0.592382 P\n0.723496 0.088412 0.113622 P\n0.252108 0.379587 0.390519 P\n0.258036 0.896779 0.883834 P\n0.767744 0.611105 0.605850 P\n0.064953 0.732178 0.040962 O\n0.582393 0.755141 0.456120 O\n0.890333 0.289734 0.971296 O\n0.470524 0.203245 0.543860 O\n0.670238 0.996387 0.188423 O\n0.241292 0.426457 0.305087 O\n0.269840 0.945171 0.798871 O\n0.796572 0.582119 0.711293 O\n0.372686 0.954842 0.182537 O\n0.877483 0.596277 0.274775 O\n0.590834 0.116573 0.779455 O\n0.005640 0.516910 0.728410 O\n0.730452 0.965948 0.026256 O\n0.243064 0.529929 0.468516 O\n0.256273 0.042164 0.963217 O\n0.790149 0.448185 0.546568 O\n0.328910 0.796005 0.184952 O\n0.761440 0.730589 0.302890 O\n0.724584 0.243773 0.812617 O\n0.243829 0.239229 0.685845 O\n0.542520 0.677277 0.043166 O\n0.053125 0.803905 0.439240 O\n0.428181 0.340320 0.947084 O\n0.996386 0.157343 0.545125 O\n0.230974 0.511904 0.106070 O\n0.722709 0.998642 0.403720 O\n0.778228 0.516039 0.902172 O\n0.299334 0.963759 0.584058 O\n0.515799 0.212086 0.114922 O\n0.024160 0.271464 0.401856 O\n0.483135 0.785461 0.893954 O\n0.983257 0.726281 0.601685 O\n0.980204 0.174417 0.132143 O\n0.503235 0.291611 0.396932 O\n0.009447 0.798403 0.884234 O\n0.508590 0.686798 0.615373 O\n",
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{
"id": "mp-756080",
"created_at": "2022-09-04T14:40:18.253271Z",
"structure_string": "Li1 Mn2 Fe3 O8\n1.0\n-3.016606 3.030980 4.214041\n3.016606 -3.030980 4.214041\n3.016606 3.030980 -4.214041\nLi Mn Fe O\n1 2 3 8\ndirect\n0.367682 0.867682 0.500000 Li\n0.255742 0.502135 0.753607 Mn\n0.748528 0.502135 0.246393 Mn\n0.748570 0.996018 0.247448 Fe\n0.748570 0.501121 0.752552 Fe\n0.129216 0.129216 0.000000 Fe\n0.508642 0.283342 0.774700 O\n0.508642 0.733942 0.225300 O\n0.502694 0.731029 0.771664 O\n0.959365 0.731029 0.228336 O\n0.541281 0.269287 0.271994 O\n0.997293 0.269287 0.728006 O\n0.991888 0.266947 0.275059 O\n0.991888 0.716830 0.724941 O\n",
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