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{
"id": "mp-777840",
"created_at": "2022-09-04T14:40:20.188070Z",
"structure_string": "Li2 Fe2 Si4 O12\n1.0\n3.677453 3.723665 0.000000\n-3.677453 3.723665 0.000000\n0.000000 3.578380 10.016861\nLi Fe Si O\n2 2 4 12\ndirect\n0.843629 0.650427 0.331737 Li\n0.650427 0.843629 0.831737 Li\n0.752212 0.032193 0.506405 Fe\n0.032192 0.752212 0.006405 Fe\n0.002273 0.339798 0.831642 Si\n0.590648 0.449386 0.662830 Si\n0.449386 0.590648 0.162830 Si\n0.339798 0.002273 0.331642 Si\n0.956640 0.628789 0.864344 O\n0.613253 0.759866 0.663689 O\n0.389917 0.690623 0.014518 O\n0.759866 0.613253 0.163689 O\n0.971291 0.108602 0.966678 O\n0.772829 0.271149 0.757770 O\n0.690623 0.389917 0.514518 O\n0.290353 0.328595 0.730349 O\n0.328595 0.290353 0.230349 O\n0.108602 0.971291 0.466678 O\n0.628789 0.956640 0.364344 O\n0.271149 0.772829 0.257770 O\n",
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{
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"nsites": 10,
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"formula_full": "Nd2 Ni4 Sn4",
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"energy": -54.0069896,
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"updated_at": "2021-11-28T01:34:53.947000Z",
"spacegroup": 129
},
{
"id": "mp-1212046",
"created_at": "2022-09-04T14:39:58.015566Z",
"structure_string": "K8 Ho4 Cl20\n1.0\n8.057820 0.000000 0.000000\n0.000000 8.526045 0.000000\n0.000000 0.000000 13.063258\nK Ho Cl\n8 4 20\ndirect\n0.533771 0.500919 0.825708 K\n0.466229 0.499081 0.174292 K\n0.033771 0.499081 0.674292 K\n0.466229 0.000919 0.174292 K\n0.966229 0.500919 0.325708 K\n0.533771 0.999081 0.825708 K\n0.966229 0.999081 0.325708 K\n0.033771 0.000919 0.674292 K\n0.572358 0.750000 0.502362 Ho\n0.427642 0.250000 0.497638 Ho\n0.072358 0.250000 0.997638 Ho\n0.927642 0.750000 0.002362 Ho\n0.832217 0.750000 0.804811 Cl\n0.167783 0.250000 0.195189 Cl\n0.332217 0.250000 0.695189 Cl\n0.667783 0.750000 0.304811 Cl\n0.368317 0.750000 0.663556 Cl\n0.631683 0.250000 0.336444 Cl\n0.868317 0.250000 0.836444 Cl\n0.131683 0.750000 0.163556 Cl\n0.907773 0.750000 0.513693 Cl\n0.092227 0.250000 0.486307 Cl\n0.407773 0.250000 0.986307 Cl\n0.592227 0.750000 0.013693 Cl\n0.653272 0.040722 0.579301 Cl\n0.346728 0.959278 0.420699 Cl\n0.153272 0.959278 0.920699 Cl\n0.346728 0.540722 0.420699 Cl\n0.846728 0.040722 0.079301 Cl\n0.653272 0.459278 0.579301 Cl\n0.846728 0.459278 0.079301 Cl\n0.153272 0.540722 0.920699 Cl\n",
"nsites": 32,
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"elements": [
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"Ho",
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],
"chemical_system": "Cl-Ho-K",
"density": 3.1113349149278084,
"density_atomic": 0.035656055074841514,
"volume": 897.4632760924475,
"volume_molar": 16.889531798623317,
"formula_full": "K8 Ho4 Cl20",
"formula_reduced": "K2HoCl5",
"formula_anonymous": "AB2C5",
"energy": -145.37804017,
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"updated_at": "2021-11-28T01:34:53.946000Z",
"spacegroup": 62
},
{
"id": "mp-1174181",
"created_at": "2022-09-04T14:40:14.648099Z",
"structure_string": "Li6 Co4 O10\n1.0\n2.926706 -0.000000 0.000000\n-1.463353 2.528549 -0.175061\n0.000000 -0.017021 24.218785\nLi Co O\n6 4 10\ndirect\n0.098543 0.197087 0.295630 Li\n0.499442 0.998885 0.498327 Li\n0.900000 0.800000 0.700000 Li\n0.300558 0.601115 0.901673 Li\n0.701457 0.402913 0.104370 Li\n0.400000 0.800000 0.200000 Li\n0.999846 0.999692 0.999538 Co\n0.800154 0.600308 0.400462 Co\n0.200038 0.400076 0.600113 Co\n0.599962 0.199924 0.799887 Co\n0.149291 0.298582 0.447873 O\n0.548377 0.096754 0.645131 O\n0.947798 0.895596 0.843394 O\n0.347888 0.695776 0.043664 O\n0.750159 0.500317 0.250476 O\n0.049841 0.099683 0.149524 O\n0.452112 0.904224 0.356336 O\n0.852202 0.704404 0.556606 O\n0.251623 0.503246 0.754869 O\n0.650709 0.301418 0.952127 O\n",
"nsites": 20,
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"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.052463920768787,
"density_atomic": 0.1115959167103394,
"volume": 179.21802687380043,
"volume_molar": 5.396380922817446,
"formula_full": "Li6 Co4 O10",
"formula_reduced": "Li3Co2O5",
"formula_anonymous": "A2B3C5",
"energy": -119.97519265,
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"updated_at": "2021-11-28T01:34:53.945000Z",
"spacegroup": 166
},
{
"id": "mp-20342",
"created_at": "2022-09-04T14:40:11.953922Z",
"structure_string": "Yb4 Sn4 O14\n1.0\n0.000000 5.268578 5.268578\n5.268578 0.000000 5.268578\n5.268578 5.268578 0.000000\nYb Sn O\n4 4 14\ndirect\n0.625000 0.625000 0.125000 Yb\n0.625000 0.125000 0.625000 Yb\n0.125000 0.625000 0.625000 Yb\n0.625000 0.625000 0.625000 Yb\n0.125000 0.125000 0.625000 Sn\n0.125000 0.625000 0.125000 Sn\n0.625000 0.125000 0.125000 Sn\n0.125000 0.125000 0.125000 Sn\n0.750000 0.750000 0.750000 O\n0.500000 0.500000 0.500000 O\n0.038865 0.461135 0.038865 O\n0.788865 0.211135 0.788865 O\n0.038865 0.038865 0.461135 O\n0.461135 0.038865 0.038865 O\n0.038865 0.461135 0.461135 O\n0.461135 0.461135 0.038865 O\n0.461135 0.038865 0.461135 O\n0.211135 0.788865 0.788865 O\n0.788865 0.211135 0.211135 O\n0.211135 0.788865 0.211135 O\n0.788865 0.788865 0.211135 O\n0.211135 0.211135 0.788865 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 7.897022347074812,
"density_atomic": 0.07521638260493196,
"volume": 292.48947154974525,
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"formula_full": "Yb4 Sn4 O14",
"formula_reduced": "Yb2Sn2O7",
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"energy": -145.31080337999998,
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"spacegroup": 227
},
{
"id": "mp-555827",
"created_at": "2022-09-04T14:40:14.551907Z",
"structure_string": "Sr4 Cu2 Bi4 O12\n1.0\n2.762598 -12.722312 0.000000\n2.762598 12.722312 0.000000\n0.000000 0.000000 5.133052\nSr Cu Bi O\n4 2 4 12\ndirect\n0.574651 0.933536 0.500000 Sr\n0.933536 0.574651 0.000000 Sr\n0.066464 0.425349 0.000000 Sr\n0.425349 0.066464 0.500000 Sr\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.662704 0.790424 0.000000 Bi\n0.209576 0.337296 0.500000 Bi\n0.790424 0.662704 0.500000 Bi\n0.337296 0.209576 0.000000 Bi\n0.748164 0.251836 0.250000 O\n0.748164 0.251836 0.750000 O\n0.599271 0.730278 0.500000 O\n0.624276 0.913209 0.000000 O\n0.086791 0.375724 0.500000 O\n0.269722 0.400729 0.000000 O\n0.375724 0.086791 0.000000 O\n0.251836 0.748164 0.250000 O\n0.251836 0.748164 0.750000 O\n0.730278 0.599271 0.000000 O\n0.913209 0.624276 0.500000 O\n0.400729 0.269722 0.500000 O\n",
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"elements": [
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],
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"formula_full": "Sr4 Cu2 Bi4 O12",
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"spacegroup": 66
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{
"id": "mp-776102",
"created_at": "2022-09-04T14:40:34.236101Z",
"structure_string": "Na20 Bi8 P4 C16 O64\n1.0\n10.355594 0.000000 0.000000\n5.136336 9.008934 0.000000\n5.032244 2.898384 16.956606\nNa Bi P C O\n20 8 4 16 64\ndirect\n0.783460 0.282400 0.033212 Na\n0.100382 0.216892 0.464846 Na\n0.410707 0.517201 0.155409 Na\n0.093406 0.589884 0.341982 Na\n0.403615 0.914927 0.159507 Na\n0.782330 0.903694 0.031975 Na\n0.470821 0.592861 0.342806 Na\n0.715764 0.215416 0.465737 Na\n0.283326 0.783116 0.532873 Na\n0.714626 0.604183 0.466671 Na\n0.028067 0.907726 0.162635 Na\n0.216826 0.100245 0.965141 Na\n0.516732 0.410359 0.655467 Na\n0.589914 0.093959 0.841978 Na\n0.915113 0.403942 0.659125 Na\n0.592085 0.470683 0.842502 Na\n0.903643 0.781976 0.531992 Na\n0.215262 0.716339 0.965440 Na\n0.906799 0.028490 0.662576 Na\n0.604435 0.714683 0.966637 Na\n0.250579 0.246110 0.248279 Bi\n0.496173 0.008502 0.499341 Bi\n0.754509 0.245003 0.252532 Bi\n0.007627 0.497012 0.999502 Bi\n0.746997 0.754877 0.250002 Bi\n0.245971 0.249858 0.748230 Bi\n0.245302 0.752904 0.751988 Bi\n0.753587 0.746106 0.750644 Bi\n0.314454 0.810660 0.062484 P\n0.187276 0.687384 0.437539 P\n0.810595 0.314450 0.562488 P\n0.687696 0.187310 0.937488 P\n0.080635 0.193018 0.136191 C\n0.080582 0.588281 0.140912 C\n0.612874 0.108283 0.168080 C\n0.417026 0.304426 0.359272 C\n0.192814 0.079832 0.636683 C\n0.693619 0.583077 0.138734 C\n0.885337 0.395067 0.334691 C\n0.589046 0.080055 0.640343 C\n0.418427 0.918186 0.361163 C\n0.110703 0.611546 0.668249 C\n0.803200 0.916024 0.361167 C\n0.304717 0.419618 0.859034 C\n0.583303 0.693515 0.638529 C\n0.394578 0.887161 0.834510 C\n0.916484 0.419884 0.860298 C\n0.917248 0.802345 0.862384 C\n0.132898 0.256250 0.069943 O\n0.153505 0.133581 0.194723 O\n0.026232 0.643027 0.075076 O\n0.484580 0.109214 0.174593 O\n0.203340 0.464437 0.147127 O\n0.300793 0.047661 0.356180 O\n0.016343 0.384381 0.333579 O\n0.405735 0.659019 0.030035 O\n0.159225 0.902922 0.033470 O\n0.620356 0.230555 0.167181 O\n0.347213 0.369234 0.298733 O\n0.405626 0.903502 0.031996 O\n0.287302 0.776799 0.154521 O\n0.954534 0.186707 0.142896 O\n0.758125 0.528315 0.073419 O\n0.259089 0.026568 0.570418 O\n0.362195 0.234413 0.421026 O\n0.854654 0.985433 0.297505 O\n0.634971 0.512957 0.198960 O\n0.541780 0.309238 0.356910 O\n0.090967 0.598819 0.466486 O\n0.220015 0.712650 0.345096 O\n0.686482 0.710092 0.143262 O\n0.185238 0.204298 0.643343 O\n0.871814 0.276148 0.336839 O\n0.538468 0.134756 0.574150 O\n0.342608 0.599394 0.467303 O\n0.095639 0.838597 0.471170 O\n0.986315 0.362397 0.796619 O\n0.484399 0.845980 0.301521 O\n0.277778 0.016836 0.834187 O\n0.765732 0.525939 0.334996 O\n0.229640 0.483612 0.675181 O\n0.736396 0.981367 0.163624 O\n0.517148 0.149759 0.700440 O\n0.009770 0.662147 0.200119 O\n0.902974 0.159404 0.533453 O\n0.658882 0.405892 0.530018 O\n0.473804 0.859171 0.426869 O\n0.118275 0.735351 0.665594 O\n0.309224 0.294017 0.855245 O\n0.811155 0.786960 0.359761 O\n0.903680 0.405450 0.531955 O\n0.776536 0.287421 0.654506 O\n0.458083 0.688304 0.643282 O\n0.370913 0.484922 0.799710 O\n0.638232 0.758990 0.574093 O\n0.132611 0.007796 0.694576 O\n0.046528 0.796789 0.859003 O\n0.741575 0.974253 0.425490 O\n0.233354 0.483358 0.921253 O\n0.599070 0.090994 0.966565 O\n0.713117 0.220230 0.845041 O\n0.654549 0.631283 0.698616 O\n0.382899 0.767085 0.834928 O\n0.838962 0.095328 0.971263 O\n0.599687 0.342742 0.967095 O\n0.982536 0.619960 0.665003 O\n0.714884 0.955252 0.646057 O\n0.787296 0.541622 0.859189 O\n0.526578 0.873794 0.835770 O\n0.973555 0.360132 0.925127 O\n0.848280 0.865828 0.801577 O\n0.857177 0.741199 0.927067 O\n",
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"formula_full": "Na20 Bi8 P4 C16 O64",
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{
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{
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{
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{
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"structure_string": "Na4 Cd16 P12 O48\n1.0\n6.785684 0.000000 0.000000\n0.000000 10.306029 0.000000\n0.000000 0.000000 15.294037\nNa Cd P O\n4 16 12 48\ndirect\n0.549116 0.723833 0.750000 Na\n0.049116 0.776167 0.750000 Na\n0.950884 0.223833 0.250000 Na\n0.450884 0.276167 0.250000 Na\n0.852886 0.559518 0.905247 Cd\n0.352886 0.940482 0.594753 Cd\n0.647114 0.059518 0.094753 Cd\n0.147114 0.440482 0.405247 Cd\n0.147114 0.440482 0.094753 Cd\n0.647114 0.059518 0.405247 Cd\n0.352886 0.940482 0.905247 Cd\n0.852886 0.559518 0.594753 Cd\n0.660816 0.659557 0.109153 Cd\n0.160816 0.840443 0.390847 Cd\n0.839184 0.159557 0.890847 Cd\n0.339184 0.340443 0.609153 Cd\n0.339184 0.340443 0.890847 Cd\n0.839184 0.159557 0.609153 Cd\n0.160816 0.840443 0.109153 Cd\n0.660816 0.659557 0.390847 Cd\n0.152076 0.133627 0.067164 P\n0.652076 0.366373 0.432836 P\n0.347924 0.633627 0.932836 P\n0.847924 0.866373 0.567164 P\n0.003417 0.412046 0.750000 P\n0.503417 0.087954 0.750000 P\n0.496583 0.912046 0.250000 P\n0.996583 0.587954 0.250000 P\n0.152076 0.133627 0.432836 P\n0.652076 0.366373 0.067164 P\n0.347924 0.633627 0.567164 P\n0.847924 0.866373 0.932836 P\n0.231653 0.390942 0.750000 O\n0.731653 0.109058 0.750000 O\n0.268347 0.890942 0.250000 O\n0.768347 0.609058 0.250000 O\n0.944808 0.557770 0.750000 O\n0.444808 0.942230 0.750000 O\n0.555192 0.057770 0.250000 O\n0.055192 0.442230 0.250000 O\n0.082498 0.645823 0.336096 O\n0.582498 0.854177 0.163904 O\n0.417502 0.145823 0.663904 O\n0.917502 0.354177 0.836096 O\n0.917502 0.354177 0.663904 O\n0.417502 0.145823 0.836096 O\n0.582498 0.854177 0.336096 O\n0.082498 0.645823 0.163904 O\n0.899788 0.787041 0.016911 O\n0.399788 0.712959 0.483089 O\n0.600212 0.287041 0.983089 O\n0.675550 0.966746 0.952390 O\n0.100212 0.212959 0.516911 O\n0.600212 0.287041 0.516911 O\n0.399788 0.712959 0.016911 O\n0.899788 0.787041 0.483089 O\n0.785727 0.769327 0.861193 O\n0.285727 0.730673 0.638807 O\n0.714273 0.269327 0.138807 O\n0.214273 0.230673 0.361193 O\n0.214273 0.230673 0.138807 O\n0.714273 0.269327 0.361193 O\n0.285727 0.730673 0.861193 O\n0.785727 0.769327 0.638807 O\n0.018785 0.954774 0.600142 O\n0.518785 0.545226 0.899858 O\n0.481215 0.454774 0.399858 O\n0.981215 0.045226 0.100142 O\n0.981215 0.045226 0.399858 O\n0.481215 0.454774 0.100142 O\n0.518785 0.545226 0.600142 O\n0.018785 0.954774 0.899858 O\n0.675550 0.966746 0.547610 O\n0.175550 0.533254 0.952390 O\n0.824450 0.466746 0.452390 O\n0.324450 0.033254 0.047610 O\n0.324450 0.033254 0.452390 O\n0.824450 0.466746 0.047610 O\n0.175550 0.533254 0.547610 O\n0.100212 0.212959 0.983089 O\n",
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{
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}