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{
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{
"id": "mp-772739",
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"structure_string": "Fe6 Co3 O18\n1.0\n4.179349 7.168655 0.000000\n-4.179349 7.168655 0.000000\n0.000000 0.055380 4.357736\nFe Co O\n6 3 18\ndirect\n0.355873 0.000378 0.005455 Fe\n0.683114 0.000396 0.501987 Fe\n0.999622 0.644127 0.994545 Fe\n0.305988 0.694012 0.500000 Fe\n0.999604 0.316886 0.498013 Fe\n0.647612 0.352388 0.000000 Fe\n0.669923 0.663849 0.504634 Co\n0.995344 0.004656 0.000000 Co\n0.336151 0.330077 0.495366 Co\n0.211045 0.906354 0.773543 O\n0.455267 0.774752 0.269490 O\n0.581237 0.882822 0.734895 O\n0.546550 0.575860 0.741044 O\n0.775806 0.775879 0.277129 O\n0.895722 0.890072 0.756401 O\n0.780233 0.448167 0.271179 O\n0.093646 0.788955 0.226457 O\n0.884377 0.536099 0.729580 O\n0.885522 0.219083 0.760501 O\n0.225248 0.544733 0.730510 O\n0.117178 0.418763 0.265105 O\n0.424140 0.453450 0.258956 O\n0.224121 0.224194 0.722871 O\n0.109928 0.104278 0.243599 O\n0.551833 0.219767 0.728821 O\n0.463901 0.115623 0.270420 O\n0.780917 0.114478 0.239499 O\n",
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{
"id": "mp-1214378",
"created_at": "2022-09-04T14:48:10.583019Z",
"structure_string": "C32 S16\n1.0\n-5.074427 0.000000 0.191564\n-0.277546 0.000000 -11.395631\n0.000000 -16.699111 0.000000\nC S\n32 16\ndirect\n0.813275 0.884919 0.954035 C\n0.186725 0.115081 0.454035 C\n0.951700 0.401010 0.535629 C\n0.048300 0.598990 0.035629 C\n0.949822 0.186862 0.562764 C\n0.050178 0.813138 0.062764 C\n0.871095 0.988219 0.994897 C\n0.128905 0.011781 0.494897 C\n0.916156 0.784495 0.992685 C\n0.083844 0.215505 0.492685 C\n0.369161 0.976526 0.367959 C\n0.630839 0.023474 0.867959 C\n0.580057 0.832510 0.818801 C\n0.419943 0.167490 0.318801 C\n0.464750 0.683002 0.729413 C\n0.535250 0.316998 0.229413 C\n0.679419 0.610184 0.842432 C\n0.320581 0.389816 0.342432 C\n0.859744 0.471473 0.928913 C\n0.140256 0.528527 0.428913 C\n0.635217 0.507504 0.799307 C\n0.364783 0.492496 0.299307 C\n0.914467 0.662268 0.977530 C\n0.085533 0.337732 0.477530 C\n0.674924 0.905128 0.881778 C\n0.325076 0.094872 0.381778 C\n0.808519 0.589500 0.916253 C\n0.191481 0.410500 0.416253 C\n0.583452 0.710742 0.802201 C\n0.416548 0.289258 0.302201 C\n0.461469 0.896604 0.758169 C\n0.538531 0.103396 0.258169 C\n0.533081 0.952461 0.277181 S\n0.466919 0.047539 0.777181 S\n0.826294 0.310133 0.611501 S\n0.173706 0.689867 0.111501 S\n0.948751 0.036294 0.582592 S\n0.051249 0.963706 0.082592 S\n0.465145 0.532171 0.709692 S\n0.534855 0.467829 0.209692 S\n0.753234 0.383738 0.848913 S\n0.246766 0.616262 0.348913 S\n0.757464 0.112304 0.944717 S\n0.242536 0.887696 0.444717 S\n0.347957 0.807268 0.679986 S\n0.652043 0.192732 0.179986 S\n0.956105 0.552061 0.516161 S\n0.043895 0.447939 0.016161 S\n",
"nsites": 48,
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"elements": [
"C",
"S"
],
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"density": 1.5417316287738017,
"density_atomic": 0.04966190494930198,
"volume": 966.5356181765771,
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"formula_full": "C32 S16",
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"spacegroup": 4
},
{
"id": "mp-1039319",
"created_at": "2022-09-04T14:48:10.585572Z",
"structure_string": "Mg4 Cd2\n1.0\n1.593654 5.919102 0.000000\n-1.593654 5.919102 0.000000\n0.000000 1.892188 7.060701\nMg Cd\n4 2\ndirect\n0.304871 0.304871 0.141184 Mg\n0.027297 0.027297 0.197892 Mg\n0.972703 0.972703 0.802108 Mg\n0.695129 0.695129 0.858816 Mg\n0.637794 0.637794 0.472472 Cd\n0.362206 0.362206 0.527528 Cd\n",
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"elements": [
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],
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"formula_full": "Mg4 Cd2",
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"energy": -8.4833776,
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"spacegroup": 12
},
{
"id": "mp-1034783",
"created_at": "2022-09-04T14:48:10.587273Z",
"structure_string": "Sr1 Mg14 Ni1 O16\n1.0\n8.651670 0.000000 0.000000\n0.000000 8.637365 0.000000\n0.000000 0.000000 4.393823\nSr Mg Ni O\n1 14 1 16\ndirect\n0.000000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.239977 0.500000 Mg\n0.000000 0.760023 0.500000 Mg\n0.500000 0.248465 0.500000 Mg\n0.500000 0.751535 0.500000 Mg\n0.250002 0.000000 0.500000 Mg\n0.259466 0.500000 0.500000 Mg\n0.749998 0.000000 0.500000 Mg\n0.740534 0.500000 0.500000 Mg\n0.255604 0.243917 0.000000 Mg\n0.255604 0.756083 0.000000 Mg\n0.744396 0.243917 0.000000 Mg\n0.744396 0.756083 0.000000 Mg\n0.000000 0.000000 0.000000 Ni\n0.255882 0.000000 0.000000 O\n0.271458 0.500000 0.000000 O\n0.744118 0.000000 0.000000 O\n0.728542 0.500000 0.000000 O\n0.249534 0.249608 0.500000 O\n0.249534 0.750392 0.500000 O\n0.750466 0.249608 0.500000 O\n0.750466 0.750392 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.228918 0.000000 O\n0.000000 0.771082 0.000000 O\n0.500000 0.245616 0.000000 O\n0.500000 0.754384 0.000000 O\n",
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"elements": [
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"Mg",
"Ni",
"O"
],
"chemical_system": "Mg-Ni-O-Sr",
"density": 3.7554755886173217,
"density_atomic": 0.09745995400629745,
"volume": 328.3399866773208,
"volume_molar": 6.1790925528354705,
"formula_full": "Sr1 Mg14 Ni1 O16",
"formula_reduced": "SrMg14NiO16",
"formula_anonymous": "ABC14D16",
"energy": -200.19937719,
"energy_per_atom": -6.2562305371875,
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"updated_at": "2021-11-28T01:38:22.554000Z",
"spacegroup": 47
},
{
"id": "mp-1200249",
"created_at": "2022-09-04T14:48:10.597549Z",
"structure_string": "Zn2 H48 C12 N28 O24\n1.0\n9.187978 8.714479 0.000000\n-9.187978 8.714479 0.000000\n0.000000 2.543738 7.073943\nZn H C N O\n2 48 12 28 24\ndirect\n0.178964 0.821036 0.750000 Zn\n0.821036 0.178964 0.250000 Zn\n0.387705 0.128335 0.732595 H\n0.871665 0.612295 0.767405 H\n0.612295 0.871665 0.267405 H\n0.128335 0.387705 0.232595 H\n0.401627 0.104122 0.961683 H\n0.895878 0.598373 0.538317 H\n0.598373 0.895878 0.038317 H\n0.104122 0.401627 0.461683 H\n0.276750 0.829280 0.084365 H\n0.170720 0.723250 0.415635 H\n0.723250 0.170720 0.915635 H\n0.829280 0.276750 0.584365 H\n0.324010 0.935731 0.174093 H\n0.064269 0.675990 0.325907 H\n0.675990 0.064269 0.825907 H\n0.935731 0.324010 0.674093 H\n0.925607 0.962969 0.152283 H\n0.037031 0.074393 0.347717 H\n0.074393 0.037031 0.847717 H\n0.962969 0.925607 0.652283 H\n0.843726 0.838254 0.277941 H\n0.161746 0.156274 0.222059 H\n0.156274 0.161746 0.722059 H\n0.838254 0.843726 0.777941 H\n0.987300 0.679430 0.013738 H\n0.320570 0.012700 0.486262 H\n0.012700 0.320570 0.986262 H\n0.679430 0.987300 0.513738 H\n0.879611 0.680264 0.204011 H\n0.319736 0.120389 0.295989 H\n0.120389 0.319736 0.795989 H\n0.680264 0.879611 0.704011 H\n0.394601 0.657362 0.075067 H\n0.342638 0.605399 0.424933 H\n0.605399 0.342638 0.924933 H\n0.657362 0.394601 0.575067 H\n0.380227 0.527610 0.042192 H\n0.472390 0.619773 0.457808 H\n0.619773 0.472390 0.957808 H\n0.527610 0.380227 0.542192 H\n0.160288 0.570224 0.837643 H\n0.429776 0.839712 0.662357 H\n0.839712 0.429776 0.162357 H\n0.570224 0.160288 0.337643 H\n0.261449 0.484425 0.880442 H\n0.515575 0.738551 0.619558 H\n0.738551 0.515575 0.119558 H\n0.484425 0.261449 0.380442 H\n0.334934 0.972056 0.888298 C\n0.027944 0.665066 0.611702 C\n0.665066 0.027944 0.111702 C\n0.972056 0.334934 0.388298 C\n0.979223 0.824838 0.079647 C\n0.175162 0.020777 0.420353 C\n0.020777 0.175162 0.920353 C\n0.824838 0.979223 0.579647 C\n0.262242 0.622589 0.977951 C\n0.377411 0.737758 0.522049 C\n0.737758 0.377411 0.022049 C\n0.622589 0.262242 0.477951 C\n0.387318 0.073188 0.854919 N\n0.926812 0.612682 0.645081 N\n0.612682 0.926812 0.145081 N\n0.073188 0.387318 0.354919 N\n0.314936 0.905907 0.063002 N\n0.094093 0.685064 0.436998 N\n0.685064 0.094093 0.936998 N\n0.905907 0.314936 0.563002 N\n0.914382 0.879231 0.186603 N\n0.120769 0.085618 0.313397 N\n0.085618 0.120769 0.813397 N\n0.879231 0.914382 0.686603 N\n0.956157 0.713444 0.123381 N\n0.286556 0.043843 0.376619 N\n0.043843 0.286556 0.876619 N\n0.713444 0.956157 0.623381 N\n0.345191 0.596555 0.058447 N\n0.403445 0.654809 0.441553 N\n0.654809 0.403445 0.941553 N\n0.596555 0.345191 0.558447 N\n0.217826 0.546712 0.908679 N\n0.453288 0.782174 0.591321 N\n0.782174 0.453288 0.091321 N\n0.546712 0.217826 0.408679 N\n0.367020 0.311935 0.019147 N\n0.688065 0.632980 0.480853 N\n0.632980 0.688065 0.980853 N\n0.311935 0.367020 0.519147 N\n0.310143 0.940312 0.751476 O\n0.059688 0.689857 0.748524 O\n0.689857 0.059688 0.248524 O\n0.940312 0.310143 0.251476 O\n0.060854 0.874993 0.947765 O\n0.125007 0.939146 0.552235 O\n0.939146 0.125007 0.052235 O\n0.874993 0.060854 0.447765 O\n0.224391 0.714431 0.976105 O\n0.285569 0.775609 0.523895 O\n0.775609 0.285569 0.023895 O\n0.714431 0.224391 0.476105 O\n0.410091 0.400553 0.900242 O\n0.599447 0.589909 0.599758 O\n0.589909 0.599447 0.099758 O\n0.400553 0.410091 0.400242 O\n0.264042 0.295386 0.086664 O\n0.704614 0.735958 0.413336 O\n0.735958 0.704614 0.913336 O\n0.295386 0.264042 0.586664 O\n0.426825 0.238983 0.071919 O\n0.761017 0.573175 0.428081 O\n0.573175 0.761017 0.928081 O\n0.238983 0.426825 0.571919 O\n",
"nsites": 114,
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"elements": [
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"H",
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"N",
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],
"chemical_system": "C-H-N-O-Zn",
"density": 1.6117277724539505,
"density_atomic": 0.10063566605118172,
"volume": 1132.7991801835085,
"volume_molar": 5.984101856033062,
"formula_full": "Zn2 H48 C12 N28 O24",
"formula_reduced": "ZnH24C6(N7O6)2",
"formula_anonymous": "AB6C12D14E24",
"energy": -707.34986675,
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"updated_at": "2021-11-28T01:38:32.928000Z",
"spacegroup": 15
},
{
"id": "mp-7885",
"created_at": "2022-09-04T14:48:10.637206Z",
"structure_string": "Al1 Ag1 S2\n1.0\n1.770132 -3.065958 0.000000\n1.770132 3.065958 0.000000\n0.000000 0.000000 6.898183\nAl Ag S\n1 1 2\ndirect\n0.000000 0.000000 0.008287 Al\n0.333333 0.666667 0.543216 Ag\n0.333333 0.666667 0.188699 S\n0.666667 0.333333 0.804799 S\n",
"nsites": 4,
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"elements": [
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"Ag",
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],
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"volume": 74.87495279266112,
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"formula_full": "Al1 Ag1 S2",
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{
"id": "mp-768564",
"created_at": "2022-09-04T14:48:10.602323Z",
"structure_string": "Li6 Mn2 V2 P6 O24\n1.0\n9.231878 0.010151 0.033493\n-0.031317 8.417376 0.037429\n3.799052 4.200104 6.261942\nLi Mn V P O\n6 2 2 6 24\ndirect\n0.135192 0.740179 0.194380 Li\n0.148034 0.337581 0.926204 Li\n0.383931 0.186041 0.361807 Li\n0.856686 0.668704 0.072325 Li\n0.876429 0.934560 0.387857 Li\n0.873172 0.253746 0.803040 Li\n0.563031 0.852099 0.295494 Mn\n0.439820 0.144702 0.709084 Mn\n0.034429 0.342697 0.317012 V\n0.967094 0.652719 0.691700 V\n0.246690 0.054581 0.211517 P\n0.248956 0.455968 0.492018 P\n0.241772 0.739014 0.808379 P\n0.760721 0.256973 0.191043 P\n0.757117 0.545022 0.504898 P\n0.752456 0.949388 0.782744 P\n0.107146 0.850422 0.365811 O\n0.256444 0.142391 0.997471 O\n0.182246 0.181351 0.303002 O\n0.170324 0.490033 0.349166 O\n0.101331 0.453905 0.692153 O\n0.099919 0.765960 0.742609 O\n0.411172 0.040302 0.209696 O\n0.272498 0.256045 0.579932 O\n0.407572 0.617615 0.365998 O\n0.172231 0.519838 0.001204 O\n0.236362 0.862985 0.893099 O\n0.407692 0.782219 0.618141 O\n0.588409 0.213919 0.378069 O\n0.757819 0.136541 0.103562 O\n0.824171 0.477096 0.009535 O\n0.594087 0.389077 0.634249 O\n0.748404 0.751120 0.394681 O\n0.583833 0.964157 0.802058 O\n0.899857 0.212081 0.257351 O\n0.901453 0.536422 0.313548 O\n0.832566 0.517494 0.651280 O\n0.831769 0.836682 0.677907 O\n0.754825 0.868584 0.988287 O\n0.884415 0.165734 0.617382 O\n",
"nsites": 40,
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"volume_molar": 7.288007577224841,
"formula_full": "Li6 Mn2 V2 P6 O24",
"formula_reduced": "Li3MnV(PO4)3",
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"energy": -304.5479126,
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},
{
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