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{
"id": "mp-1228704",
"created_at": "2022-09-04T14:46:08.588754Z",
"structure_string": "Ca2 Pr19 Co3 I36\n1.0\n10.022092 0.000000 0.000000\n-2.916054 9.619595 0.000000\n-1.718411 -2.292653 26.299836\nCa Pr Co I\n2 19 3 36\ndirect\n0.166599 0.166614 0.833369 Ca\n0.833401 0.833386 0.166631 Ca\n0.573271 0.501989 0.898801 Pr\n0.239071 0.168361 0.232811 Pr\n0.907353 0.836763 0.566801 Pr\n0.409933 0.205459 0.990762 Pr\n0.076731 0.874230 0.323852 Pr\n0.744385 0.541352 0.658175 Pr\n0.235432 0.505503 0.967499 Pr\n0.900213 0.171195 0.300456 Pr\n0.567477 0.839575 0.634608 Pr\n0.760929 0.831639 0.767189 Pr\n0.426729 0.498011 0.101199 Pr\n0.092647 0.163237 0.433199 Pr\n0.923269 0.125770 0.676148 Pr\n0.590067 0.794541 0.009238 Pr\n0.255615 0.458648 0.341825 Pr\n0.099787 0.828805 0.699544 Pr\n0.764568 0.494497 0.032501 Pr\n0.432523 0.160425 0.365392 Pr\n0.500000 0.500000 0.500000 Pr\n0.833064 0.833023 0.666590 Co\n0.500000 0.500000 0.000000 Co\n0.166936 0.166977 0.333410 Co\n0.268909 0.496051 0.845541 I\n0.935409 0.162733 0.178880 I\n0.600760 0.830818 0.510921 I\n0.470467 0.165305 0.871664 I\n0.137233 0.831939 0.205053 I\n0.805414 0.495724 0.537458 I\n0.089258 0.167947 0.947179 I\n0.755397 0.834113 0.280539 I\n0.418575 0.498086 0.613793 I\n0.064591 0.837267 0.821120 I\n0.731091 0.503949 0.154459 I\n0.399240 0.169182 0.489079 I\n0.862767 0.168061 0.794947 I\n0.529533 0.834695 0.128336 I\n0.194586 0.504276 0.462542 I\n0.244603 0.165887 0.719461 I\n0.910742 0.832053 0.052821 I\n0.581425 0.501914 0.386207 I\n0.679370 0.833108 0.894136 I\n0.346329 0.500230 0.227661 I\n0.012876 0.167284 0.560656 I\n0.036871 0.491198 0.691031 I\n0.703098 0.157641 0.024566 I\n0.370181 0.824327 0.358209 I\n0.439313 0.830952 0.742263 I\n0.106172 0.497802 0.075595 I\n0.772636 0.165174 0.409283 I\n0.653671 0.499770 0.772339 I\n0.320630 0.166892 0.105864 I\n0.987124 0.832716 0.439344 I\n0.296902 0.842359 0.975434 I\n0.963129 0.508802 0.308969 I\n0.629819 0.175673 0.641791 I\n0.893828 0.502198 0.924405 I\n0.560687 0.169048 0.257737 I\n0.227364 0.834826 0.590717 I\n",
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"Pr",
"Co",
"I"
],
"chemical_system": "Ca-Co-I-Pr",
"density": 4.913625419164144,
"density_atomic": 0.023663721038907747,
"volume": 2535.526847250623,
"volume_molar": 25.44883262483712,
"formula_full": "Ca2 Pr19 Co3 I36",
"formula_reduced": "Ca2Pr19(CoI12)3",
"formula_anonymous": "A2B3C19D36",
"energy": -261.50819988,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:23.706000Z",
"spacegroup": 2
},
{
"id": "mp-1078507",
"created_at": "2022-09-04T14:46:08.595040Z",
"structure_string": "Nd2 Ni2 Sb4\n1.0\n4.426187 0.000000 0.000000\n0.000000 4.426187 0.000000\n0.000000 0.000000 9.712751\nNd Ni Sb\n2 2 4\ndirect\n0.000000 0.500000 0.741840 Nd\n0.500000 0.000000 0.258160 Nd\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.500000 0.367893 Sb\n0.500000 0.000000 0.632107 Sb\n",
"nsites": 8,
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"elements": [
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"chemical_system": "Nd-Ni-Sb",
"density": 7.792115864791489,
"density_atomic": 0.042042469256476526,
"volume": 190.2837806979575,
"volume_molar": 14.32394639635089,
"formula_full": "Nd2 Ni2 Sb4",
"formula_reduced": "NdNiSb2",
"formula_anonymous": "ABC2",
"energy": -44.1525646,
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"updated_at": "2021-11-28T01:37:23.199000Z",
"spacegroup": 129
},
{
"id": "mp-770978",
"created_at": "2022-09-04T14:46:08.597556Z",
"structure_string": "Na4 Si2 Sb2 C2 O14\n1.0\n6.762955 0.000000 0.000000\n0.000000 5.329303 0.000000\n0.000000 0.260421 9.301281\nNa Si Sb C O\n4 2 2 2 14\ndirect\n0.492322 0.236483 0.772272 Na\n0.007678 0.236483 0.772272 Na\n0.507678 0.763517 0.227728 Na\n0.992322 0.763517 0.227728 Na\n0.250000 0.711046 0.578384 Si\n0.750000 0.288954 0.421616 Si\n0.750000 0.781869 0.641846 Sb\n0.250000 0.218131 0.358154 Sb\n0.750000 0.726621 0.930657 C\n0.250000 0.273379 0.069343 C\n0.250000 0.286317 0.935298 O\n0.750000 0.943897 0.856097 O\n0.750000 0.526846 0.849066 O\n0.057213 0.807809 0.669303 O\n0.442787 0.807809 0.669303 O\n0.750000 0.162765 0.587440 O\n0.250000 0.401196 0.568834 O\n0.750000 0.598804 0.431166 O\n0.250000 0.837235 0.412560 O\n0.557213 0.192191 0.330697 O\n0.942787 0.192191 0.330697 O\n0.250000 0.473154 0.150934 O\n0.250000 0.056103 0.143903 O\n0.750000 0.713683 0.064702 O\n",
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"elements": [
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],
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"density": 3.1684780639071457,
"density_atomic": 0.07159151716553629,
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"formula_full": "Na4 Si2 Sb2 C2 O14",
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"formula_anonymous": "ABCD2E7",
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},
{
"id": "mp-32495",
"created_at": "2022-09-04T14:46:08.601074Z",
"structure_string": "Li6 V6 P8 O32\n1.0\n4.982657 0.000000 0.000000\n0.000000 8.230306 0.000000\n0.000000 5.831144 14.397072\nLi V P O\n6 6 8 32\ndirect\n0.521908 0.298415 0.877840 Li\n0.021908 0.701585 0.622160 Li\n0.978092 0.298415 0.377840 Li\n0.478092 0.701585 0.122160 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 V\n0.926597 0.821829 0.208213 V\n0.426597 0.178171 0.291787 V\n0.573403 0.821829 0.708213 V\n0.500000 0.500000 0.000000 V\n0.073403 0.178171 0.791787 V\n0.504902 0.526516 0.349844 P\n0.495098 0.473484 0.650156 P\n0.995098 0.526516 0.849844 P\n0.511133 0.927003 0.892772 P\n0.011133 0.072997 0.607228 P\n0.488867 0.072997 0.107228 P\n0.988867 0.927003 0.392772 P\n0.004902 0.473484 0.150156 P\n0.427601 0.907911 0.800678 O\n0.082182 0.653814 0.158007 O\n0.201792 0.522719 0.372142 O\n0.582182 0.346186 0.341993 O\n0.203571 0.000133 0.111667 O\n0.917818 0.346186 0.841993 O\n0.796429 0.999867 0.888333 O\n0.583022 0.677643 0.257140 O\n0.468460 0.758338 0.978745 O\n0.327196 0.451649 0.573123 O\n0.703571 0.999867 0.388333 O\n0.672804 0.548351 0.426877 O\n0.072399 0.907911 0.300678 O\n0.572399 0.092089 0.199322 O\n0.296429 0.000133 0.611667 O\n0.083022 0.322357 0.242860 O\n0.172804 0.451649 0.073123 O\n0.298208 0.522719 0.872142 O\n0.916978 0.677643 0.757140 O\n0.968460 0.241662 0.521255 O\n0.827196 0.548351 0.926877 O\n0.531540 0.241662 0.021255 O\n0.927601 0.092089 0.699322 O\n0.694180 0.934815 0.096756 O\n0.417818 0.653814 0.658007 O\n0.305820 0.065185 0.903244 O\n0.798208 0.477281 0.627858 O\n0.416978 0.322357 0.742860 O\n0.701792 0.477281 0.127858 O\n0.031540 0.758338 0.478745 O\n0.194180 0.065185 0.403244 O\n0.805820 0.934815 0.596756 O\n",
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"volume_molar": 6.837521574177339,
"formula_full": "Li6 V6 P8 O32",
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"energy": -407.49700779,
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"updated_at": "2021-11-28T01:37:22.831000Z",
"spacegroup": 14
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{
"id": "mp-1094315",
"created_at": "2022-09-04T14:46:08.602633Z",
"structure_string": "Zr8 Sn6\n1.0\n4.187319 -7.252649 0.000000\n4.187319 7.252649 0.000000\n0.000000 0.000000 5.303637\nZr Sn\n8 6\ndirect\n0.023482 0.787342 0.750000 Zr\n0.666667 0.333333 0.250000 Zr\n0.333333 0.666667 0.750000 Zr\n0.976518 0.212658 0.250000 Zr\n0.763860 0.976518 0.750000 Zr\n0.212658 0.236140 0.750000 Zr\n0.787342 0.763860 0.250000 Zr\n0.236140 0.023482 0.250000 Zr\n0.451813 0.074849 0.750000 Sn\n0.074849 0.623036 0.250000 Sn\n0.925151 0.376964 0.750000 Sn\n0.548187 0.925151 0.250000 Sn\n0.376964 0.451813 0.250000 Sn\n0.623036 0.548187 0.750000 Sn\n",
"nsites": 14,
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"elements": [
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"density": 7.433503045889425,
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"volume": 322.1339477882933,
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"formula_full": "Zr8 Sn6",
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"formula_anonymous": "A3B4",
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"updated_at": "2021-11-28T01:37:27.852000Z",
"spacegroup": 176
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{
"id": "mp-1218943",
"created_at": "2022-09-04T14:46:08.605495Z",
"structure_string": "Sr10 Cu5 Mo3 W2 O30\n1.0\n-5.494925 0.000813 0.000001\n-2.747868 2.747636 -4.241914\n2.750311 -19.227921 -12.723731\nSr Cu Mo W O\n10 5 3 2 30\ndirect\n0.349922 0.350070 0.050062 Sr\n0.549994 0.549919 0.649935 Sr\n0.750222 0.750041 0.250346 Sr\n0.949791 0.949905 0.849494 Sr\n0.149995 0.150061 0.450140 Sr\n0.649778 0.649959 0.949654 Sr\n0.850006 0.850081 0.550065 Sr\n0.050078 0.049930 0.149938 Sr\n0.250005 0.249939 0.749860 Sr\n0.450209 0.450095 0.350506 Sr\n0.700000 0.700000 0.100000 Cu\n0.900066 0.899894 0.699974 Cu\n0.100140 0.099722 0.300483 Cu\n0.299860 0.300278 0.899517 Cu\n0.499934 0.500106 0.500026 Cu\n0.799845 0.800261 0.399972 Mo\n0.200000 0.200000 0.600000 Mo\n0.600155 0.599739 0.800028 Mo\n0.999247 0.001072 0.999727 W\n0.400753 0.398928 0.200273 W\n0.862098 0.321667 0.045891 O\n0.062250 0.521379 0.645934 O\n0.262397 0.721241 0.245979 O\n0.462705 0.920518 0.845852 O\n0.662076 0.121618 0.445889 O\n0.137603 0.678759 0.954021 O\n0.337750 0.878621 0.554066 O\n0.537902 0.078333 0.154109 O\n0.737924 0.278382 0.754112 O\n0.937295 0.479482 0.354148 O\n0.483999 0.574712 0.141719 O\n0.884543 0.974857 0.341784 O\n0.284224 0.374785 0.541754 O\n0.684426 0.774653 0.741770 O\n0.084103 0.175171 0.941563 O\n0.916001 0.825288 0.058281 O\n0.315897 0.224829 0.258437 O\n0.715574 0.625347 0.458230 O\n0.115776 0.025215 0.658246 O\n0.515457 0.425143 0.858216 O\n0.627913 0.120885 0.959720 O\n0.028083 0.520142 0.159907 O\n0.428373 0.920772 0.359807 O\n0.828424 0.320456 0.559833 O\n0.228436 0.720324 0.759818 O\n0.371917 0.879858 0.040093 O\n0.772087 0.279115 0.240280 O\n0.171564 0.679676 0.440182 O\n0.571576 0.079544 0.640167 O\n0.971627 0.479228 0.840193 O\n",
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"formula_full": "Sr10 Cu5 Mo3 W2 O30",
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{
"id": "mp-1232324",
"created_at": "2022-09-04T14:46:08.616918Z",
"structure_string": "Cd1 Pd2 O3\n1.0\n4.626446 0.000000 0.000000\n0.000000 4.626446 0.000000\n0.000000 0.000000 4.222495\nCd Pd O\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
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{
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"formula_full": "Na8 H16 Pt4 C16 Br8 N16 O8",
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{
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"created_at": "2022-09-04T14:46:08.671513Z",
"structure_string": "In8 Cu8 O20\n1.0\n3.348533 0.000000 0.000000\n0.000000 10.732837 0.000000\n0.000000 0.000000 12.462299\nIn Cu O\n8 8 20\ndirect\n0.281502 0.537993 0.829499 In\n0.718498 0.462007 0.329499 In\n0.218498 0.037993 0.829499 In\n0.781502 0.962007 0.329499 In\n0.284252 0.712857 0.500197 In\n0.715748 0.287143 0.000197 In\n0.215748 0.212857 0.500197 In\n0.784252 0.787143 0.000197 In\n0.841265 0.760323 0.717953 Cu\n0.158735 0.239677 0.217953 Cu\n0.658735 0.260323 0.717953 Cu\n0.341265 0.739677 0.217953 Cu\n0.828512 0.491797 0.611133 Cu\n0.171488 0.508203 0.111133 Cu\n0.671488 0.991797 0.611133 Cu\n0.328512 0.008203 0.111133 Cu\n0.271624 0.920661 0.970611 O\n0.728376 0.079339 0.470611 O\n0.228376 0.420661 0.970611 O\n0.771624 0.579339 0.470611 O\n0.721063 0.930107 0.761577 O\n0.278937 0.069893 0.261577 O\n0.778937 0.430107 0.761577 O\n0.221063 0.569893 0.261577 O\n0.175661 0.624933 0.664160 O\n0.824339 0.375067 0.164160 O\n0.324339 0.124933 0.664160 O\n0.675661 0.875067 0.164160 O\n0.790344 0.821749 0.567276 O\n0.209656 0.178251 0.067276 O\n0.709656 0.321749 0.567276 O\n0.290344 0.678251 0.067276 O\n0.282986 0.828520 0.358093 O\n0.717014 0.171480 0.858093 O\n0.217014 0.328520 0.358093 O\n0.782986 0.671480 0.858093 O\n",
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{
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{
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"structure_string": "Sr4 P4 Se12\n1.0\n7.912950 0.000000 0.000000\n0.000000 7.130226 0.000000\n0.000000 6.813459 9.904492\nSr P Se\n4 4 12\ndirect\n0.890388 0.716115 0.748853 Sr\n0.390388 0.283885 0.751147 Sr\n0.109612 0.283885 0.251147 Sr\n0.609612 0.716115 0.248853 Sr\n0.894264 0.378093 0.563648 P\n0.394264 0.621907 0.936352 P\n0.105736 0.621907 0.436352 P\n0.605736 0.378093 0.063648 P\n0.498650 0.132593 0.265448 Se\n0.998650 0.867407 0.234552 Se\n0.501350 0.867407 0.734552 Se\n0.001350 0.132593 0.765448 Se\n0.699542 0.224310 0.958618 Se\n0.199542 0.775690 0.541382 Se\n0.300458 0.775690 0.041382 Se\n0.800458 0.224310 0.458618 Se\n0.802089 0.606190 0.055368 Se\n0.302089 0.393810 0.444632 Se\n0.197911 0.393810 0.944632 Se\n0.697911 0.606190 0.555368 Se\n",
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}