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{
"id": "mp-555363",
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"structure_string": "Na12 Cd6 Si12 O36\n1.0\n7.556923 0.000000 0.000000\n0.000000 10.547446 0.000000\n0.000000 0.000000 10.662117\nNa Cd Si O\n12 6 12 36\ndirect\n0.233200 0.255666 0.508129 Na\n0.494946 0.000000 0.490897 Na\n0.272246 0.000000 0.726525 Na\n0.766800 0.755666 0.008129 Na\n0.282739 0.274461 0.980932 Na\n0.282739 0.725539 0.980932 Na\n0.766800 0.244334 0.008129 Na\n0.233200 0.744334 0.508129 Na\n0.717261 0.225539 0.480932 Na\n0.727754 0.500000 0.226525 Na\n0.717261 0.774461 0.480932 Na\n0.505054 0.500000 0.990897 Na\n0.982137 0.500000 0.497374 Cd\n0.734898 0.500000 0.754278 Cd\n0.749336 0.000000 0.247044 Cd\n0.250664 0.500000 0.747044 Cd\n0.017863 0.000000 0.997374 Cd\n0.265102 0.000000 0.254278 Cd\n0.031912 0.721760 0.240708 Si\n0.500838 0.500000 0.464262 Si\n0.968088 0.778240 0.740708 Si\n0.997940 0.000000 0.528221 Si\n0.968088 0.221760 0.740708 Si\n0.465952 0.721955 0.255424 Si\n0.499162 0.000000 0.964262 Si\n0.002060 0.500000 0.028221 Si\n0.534048 0.221955 0.755424 Si\n0.031912 0.278240 0.240708 Si\n0.465952 0.278045 0.255424 Si\n0.534048 0.778045 0.755424 Si\n0.019657 0.363020 0.688859 O\n0.247346 0.282353 0.260600 O\n0.980343 0.136980 0.188859 O\n0.479215 0.636834 0.803039 O\n0.808016 0.000000 0.460588 O\n0.752654 0.217647 0.760600 O\n0.322994 0.000000 0.053734 O\n0.981258 0.375152 0.123094 O\n0.677006 0.500000 0.553734 O\n0.247346 0.717647 0.260600 O\n0.460400 0.171392 0.623944 O\n0.539600 0.671392 0.123944 O\n0.528233 0.624926 0.371759 O\n0.179909 0.000000 0.447829 O\n0.460400 0.828608 0.623944 O\n0.471767 0.875074 0.871759 O\n0.191984 0.500000 0.960588 O\n0.520785 0.863166 0.303039 O\n0.057478 0.172475 0.870113 O\n0.694813 0.000000 0.028048 O\n0.019657 0.636980 0.688859 O\n0.018742 0.875152 0.623094 O\n0.980343 0.863020 0.188859 O\n0.981258 0.624848 0.123094 O\n0.539600 0.328608 0.123944 O\n0.942522 0.672475 0.370113 O\n0.752654 0.782353 0.760600 O\n0.520785 0.136834 0.303039 O\n0.479215 0.363166 0.803039 O\n0.471767 0.124926 0.871759 O\n0.018742 0.124848 0.623094 O\n0.820091 0.500000 0.947829 O\n0.528233 0.375074 0.371759 O\n0.057478 0.827525 0.870113 O\n0.305187 0.500000 0.528048 O\n0.942522 0.327525 0.370113 O\n",
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"density_atomic": 0.07766193086508817,
"volume": 849.8372273881922,
"volume_molar": 7.754302130939122,
"formula_full": "Na12 Cd6 Si12 O36",
"formula_reduced": "Na2Cd(SiO3)2",
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"energy": -437.75878839,
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"updated_at": "2021-11-28T01:38:27.685000Z",
"spacegroup": 31
},
{
"id": "mp-1518868",
"created_at": "2022-09-04T14:48:11.356313Z",
"structure_string": "Ba1 Sr1 Hf1 Nb1 O6\n1.0\n0.000000 -4.148742 -4.148742\n4.148742 0.000000 -4.148742\n4.148742 -4.148742 0.000000\nBa Sr Hf Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Nb\n0.748276 0.251724 0.251724 O\n0.251724 0.748276 0.748276 O\n0.748276 0.251724 0.748276 O\n0.251724 0.748276 0.251724 O\n0.748276 0.748276 0.251724 O\n0.251724 0.251724 0.748276 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Ba-Hf-Nb-O-Sr",
"density": 6.8871686447816565,
"density_atomic": 0.07001977653951694,
"volume": 142.8167939718619,
"volume_molar": 8.600628361904718,
"formula_full": "Ba1 Sr1 Hf1 Nb1 O6",
"formula_reduced": "BaSrHfNbO6",
"formula_anonymous": "ABCDE6",
"energy": -87.77061827,
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"spacegroup": 216
},
{
"id": "mp-674942",
"created_at": "2022-09-04T14:48:11.370752Z",
"structure_string": "Na3 N2 O9\n1.0\n4.185732 0.000000 0.000000\n0.559075 4.290331 0.000000\n1.677244 0.652666 12.490047\nNa N O\n3 2 9\ndirect\n0.230242 0.439943 0.137211 Na\n0.970595 0.003462 0.503214 Na\n0.690247 0.654286 0.872108 Na\n0.812738 0.598980 0.346661 N\n0.285490 0.365325 0.672387 N\n0.384847 0.908438 0.196225 O\n0.373858 0.937606 0.296694 O\n0.140161 0.446795 0.594210 O\n0.838134 0.371410 0.288083 O\n0.734052 0.014384 0.728965 O\n0.758689 0.548177 0.446945 O\n0.543119 0.081636 0.649770 O\n0.157477 0.636110 0.973748 O\n0.265550 0.473847 0.759378 O\n",
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"elements": [
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],
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"density": 1.7840168638839728,
"density_atomic": 0.06241683535080747,
"volume": 224.29845924283768,
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"formula_full": "Na3 N2 O9",
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"updated_at": "2021-11-28T01:38:39.814000Z",
"spacegroup": 1
},
{
"id": "mp-1521882",
"created_at": "2022-09-04T14:48:11.372133Z",
"structure_string": "Ca1 Al4 Si1 O12\n1.0\n0.000000 -3.644113 -3.466042\n0.000000 -3.644113 3.466042\n-7.594213 0.000000 0.000000\nCa Al Si O\n1 4 1 12\ndirect\n0.534571 0.465429 0.500000 Ca\n0.489396 0.991879 0.241183 Al\n0.489396 0.991879 0.758817 Al\n0.008121 0.510604 0.758817 Al\n0.008121 0.510604 0.241183 Al\n0.971342 0.028658 0.000000 Si\n0.322343 0.319324 0.253388 O\n0.680676 0.677657 0.253388 O\n0.680676 0.677657 0.746612 O\n0.322343 0.319324 0.746612 O\n0.141791 0.858209 0.163731 O\n0.799090 0.200910 0.292263 O\n0.799090 0.200910 0.707737 O\n0.141791 0.858209 0.836269 O\n0.640370 0.997138 0.000000 O\n0.438074 0.957850 0.500000 O\n0.002862 0.359630 0.000000 O\n0.042150 0.561926 0.500000 O\n",
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"elements": [
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"O"
],
"chemical_system": "Al-Ca-O-Si",
"density": 3.18607347910007,
"density_atomic": 0.09382834995857242,
"volume": 191.839673275161,
"volume_molar": 6.418252865641276,
"formula_full": "Ca1 Al4 Si1 O12",
"formula_reduced": "CaAl4SiO12",
"formula_anonymous": "ABC4D12",
"energy": -126.57625558,
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"updated_at": "2021-11-28T01:38:28.851000Z",
"spacegroup": 38
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{
"id": "mp-8310",
"created_at": "2022-09-04T14:48:11.377866Z",
"structure_string": "Li1 Ni2 P2\n1.0\n-1.885165 1.885165 4.572779\n1.885165 -1.885165 4.572779\n1.885165 1.885165 -4.572779\nLi Ni P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n0.381655 0.381655 0.000000 P\n0.618345 0.618345 0.000000 P\n",
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"density": 4.758449721468775,
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"volume": 65.00382913578343,
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"formula_full": "Li1 Ni2 P2",
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"updated_at": "2021-11-28T01:38:33.851000Z",
"spacegroup": 139
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{
"id": "mp-33889",
"created_at": "2022-09-04T14:48:11.390991Z",
"structure_string": "Tm4 Mn2 S8\n1.0\n-4.043839 4.043839 4.216463\n4.043839 -4.043839 4.216463\n4.043839 4.043839 -4.216463\nTm Mn S\n4 2 8\ndirect\n0.875000 0.488134 0.113134 Tm\n0.238134 0.125000 0.613134 Tm\n0.375000 0.761866 0.886866 Tm\n0.511866 0.625000 0.386866 Tm\n0.750000 0.250000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.634215 0.000697 0.765902 S\n0.618313 0.484795 0.734098 S\n0.515205 0.249303 0.133518 S\n0.131687 0.365785 0.366482 S\n0.750697 0.884215 0.265902 S\n0.115785 0.381687 0.866482 S\n0.999303 0.765205 0.633518 S\n0.234795 0.868313 0.234098 S\n",
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"elements": [
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],
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"density": 6.274458033102221,
"density_atomic": 0.05076121841151026,
"volume": 275.8011024578846,
"volume_molar": 11.863664719746877,
"formula_full": "Tm4 Mn2 S8",
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"energy": -94.91128963,
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"spacegroup": 122
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{
"id": "mp-1196039",
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"structure_string": "Cu2 H20 S2 O18\n1.0\n5.970866 0.000000 0.000000\n1.772686 5.791969 0.000000\n1.440590 1.990493 10.555210\nCu H S O\n2 20 2 18\ndirect\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.254340 0.100467 0.141869 H\n0.745660 0.899533 0.858131 H\n0.235848 0.282695 0.009387 H\n0.764152 0.717305 0.990613 H\n0.064647 0.702871 0.202792 H\n0.935353 0.297129 0.797208 H\n0.322628 0.667307 0.127292 H\n0.677372 0.332693 0.872708 H\n0.343062 0.683174 0.376607 H\n0.656938 0.316826 0.623393 H\n0.430655 0.394889 0.392729 H\n0.569345 0.605111 0.607271 H\n0.879631 0.196246 0.400853 H\n0.120369 0.803754 0.599147 H\n0.164386 0.139077 0.380780 H\n0.835614 0.860923 0.619220 H\n0.663187 0.395846 0.130512 H\n0.336813 0.604154 0.869488 H\n0.693798 0.594419 0.195233 H\n0.306202 0.405581 0.804767 H\n0.622876 0.991882 0.284951 S\n0.377124 0.008118 0.715049 S\n0.663926 0.108710 0.151780 O\n0.336074 0.891290 0.848220 O\n0.795392 0.756355 0.310225 O\n0.204608 0.243645 0.689775 O\n0.638129 0.140732 0.375355 O\n0.361871 0.859268 0.624645 O\n0.378507 0.958827 0.302315 O\n0.621493 0.041173 0.697685 O\n0.148424 0.188377 0.074507 O\n0.851576 0.811623 0.925493 O\n0.149710 0.706251 0.117903 O\n0.850290 0.293749 0.882097 O\n0.296495 0.534391 0.403891 O\n0.703505 0.465609 0.596109 O\n0.019223 0.241894 0.416861 O\n0.980777 0.758106 0.583139 O\n0.626080 0.569956 0.122795 O\n0.373920 0.430044 0.877205 O\n",
"nsites": 42,
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"formula_full": "Cu2 H20 S2 O18",
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{
"id": "mp-757448",
"created_at": "2022-09-04T14:48:11.436268Z",
"structure_string": "Co11 Cu1 O16\n1.0\n5.915385 0.000000 0.000000\n0.000000 5.880453 0.000000\n0.000000 0.028780 8.321920\nCo Cu O\n11 1 16\ndirect\n0.000000 0.252137 0.626499 Co\n0.249749 0.747568 0.751081 Co\n0.750251 0.747568 0.751081 Co\n0.500000 0.250228 0.879326 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.749772 0.120674 Co\n0.249749 0.252432 0.248919 Co\n0.750251 0.252432 0.248919 Co\n0.000000 0.747863 0.373501 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Cu\n0.500000 0.976713 0.744263 O\n0.500000 0.516467 0.744926 O\n0.000000 0.520481 0.768418 O\n0.000000 0.981330 0.757965 O\n0.224211 0.739846 0.989265 O\n0.775789 0.739846 0.989265 O\n0.224211 0.260154 0.010735 O\n0.775789 0.260154 0.010735 O\n0.000000 0.479519 0.231582 O\n0.000000 0.018670 0.242035 O\n0.500000 0.483533 0.255074 O\n0.500000 0.023287 0.255737 O\n0.267820 0.250593 0.489029 O\n0.732180 0.250593 0.489029 O\n0.732180 0.749407 0.510971 O\n0.267820 0.749407 0.510971 O\n",
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"volume": 289.4791811409109,
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"formula_full": "Co11 Cu1 O16",
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"energy": -196.97443747,
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{
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