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{
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{
"id": "mp-771035",
"created_at": "2022-09-04T14:44:09.321677Z",
"structure_string": "Na12 Mn4 As4 C4 O28\n1.0\n0.004378 -0.000264 5.278601\n9.227986 7.035046 0.033612\n-9.228140 7.035252 -0.034315\nNa Mn As C O\n12 4 4 4 28\ndirect\n0.759373 0.164903 0.085119 Na\n0.759379 0.664913 0.585113 Na\n0.240620 0.835094 0.914878 Na\n0.240613 0.335098 0.414883 Na\n0.246395 0.128572 0.874604 Na\n0.246388 0.628557 0.374600 Na\n0.246371 0.375341 0.121432 Na\n0.246388 0.875346 0.621431 Na\n0.753618 0.624656 0.878572 Na\n0.753628 0.124659 0.378561 Na\n0.753601 0.871439 0.125398 Na\n0.753600 0.371434 0.625395 Na\n0.778176 0.051268 0.698745 Mn\n0.221828 0.948729 0.301250 Mn\n0.778213 0.551271 0.198763 Mn\n0.221805 0.448714 0.801234 Mn\n0.701385 0.331336 0.918720 As\n0.701393 0.831342 0.418716 As\n0.298608 0.668663 0.081279 As\n0.298617 0.168660 0.581284 As\n0.733807 0.404009 0.345980 C\n0.733811 0.904001 0.845971 C\n0.266188 0.595992 0.654022 C\n0.266187 0.095997 0.154028 C\n0.289116 0.165952 0.084074 O\n0.289099 0.665956 0.584070 O\n0.710892 0.834046 0.915926 O\n0.710897 0.334046 0.415932 O\n0.957326 0.433732 0.316217 O\n0.957322 0.933726 0.816217 O\n0.042673 0.566271 0.683783 O\n0.042676 0.066269 0.183785 O\n0.532949 0.445531 0.304410 O\n0.532948 0.945527 0.804412 O\n0.467047 0.554469 0.695592 O\n0.467048 0.054474 0.195591 O\n0.374814 0.341156 0.908901 O\n0.374822 0.841162 0.408897 O\n0.625183 0.658847 0.091096 O\n0.625185 0.158837 0.591106 O\n0.173215 0.582956 0.167002 O\n0.173206 0.082957 0.667007 O\n0.826781 0.417044 0.832999 O\n0.826809 0.917044 0.332998 O\n0.787103 0.182594 0.874037 O\n0.787102 0.682599 0.374028 O\n0.787199 0.375954 0.067478 O\n0.787196 0.875947 0.567478 O\n0.212795 0.624046 0.932522 O\n0.212808 0.124059 0.432525 O\n0.212900 0.817404 0.125966 O\n0.212894 0.317401 0.625973 O\n",
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"elements": [
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"formula_full": "Na12 Mn4 As4 C4 O28",
"formula_reduced": "Na3MnAsCO7",
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"energy": -354.01250344,
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"updated_at": "2021-11-28T01:36:27.095000Z",
"spacegroup": 11
},
{
"id": "mp-1093733",
"created_at": "2022-09-04T14:44:09.324823Z",
"structure_string": "Y2 Pd1 Au1\n1.0\n-5.359216 5.977672 8.578576\n5.359216 -5.977672 8.578576\n5.359216 5.977672 -8.578576\nY Pd Au\n2 1 1\ndirect\n0.000000 0.237595 0.237595 Y\n0.000000 0.762405 0.762405 Y\n0.000000 0.000000 0.000000 Pd\n0.000000 0.500000 0.500000 Au\n",
"nsites": 4,
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"volume": 1099.280532811835,
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"formula_full": "Y2 Pd1 Au1",
"formula_reduced": "Y2PdAu",
"formula_anonymous": "ABC2",
"energy": -15.27172165,
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"updated_at": "2021-11-28T01:36:39.247000Z",
"spacegroup": 71
},
{
"id": "mp-1190874",
"created_at": "2022-09-04T14:44:09.330992Z",
"structure_string": "Fe2 Bi4 P2 O16\n1.0\n-4.968367 -3.448400 2.521363\n4.968367 -3.448400 -2.521363\n4.914069 3.448400 7.350302\nFe Bi P O\n2 4 2 16\ndirect\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.396527 0.266913 0.595817 Bi\n0.171096 0.800710 0.904183 Bi\n0.603472 0.733087 0.404183 Bi\n0.828904 0.199290 0.095817 Bi\n0.925657 0.175657 0.750000 P\n0.074343 0.824343 0.250000 P\n0.677062 0.155782 0.732766 O\n0.923016 0.944296 0.767234 O\n0.322938 0.844218 0.267234 O\n0.076984 0.055704 0.232766 O\n0.877590 0.615397 0.105442 O\n0.009956 0.772149 0.394558 O\n0.122410 0.384603 0.894558 O\n0.990044 0.227851 0.605442 O\n0.299900 0.522805 0.483563 O\n0.539241 0.816337 0.016437 O\n0.700100 0.477195 0.516437 O\n0.460759 0.183663 0.983563 O\n0.552506 0.507734 0.817396 O\n0.190338 0.735111 0.682604 O\n0.447494 0.492266 0.182604 O\n0.809662 0.264889 0.317396 O\n",
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"formula_full": "Fe2 Bi4 P2 O16",
"formula_reduced": "FeBi2PO8",
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"spacegroup": 15
},
{
"id": "mp-1190743",
"created_at": "2022-09-04T14:44:07.170934Z",
"structure_string": "Cu4 I2 O16\n1.0\n0.000000 -5.101232 0.000000\n0.149734 0.000000 -5.750356\n9.525712 0.000000 1.663690\nCu I O\n4 2 16\ndirect\n0.930677 0.179962 0.598014 Cu\n0.430677 0.820038 0.401986 Cu\n0.016650 0.772760 0.889832 Cu\n0.516650 0.227240 0.110168 Cu\n0.475742 0.042728 0.757221 I\n0.975742 0.957272 0.242779 I\n0.120348 0.025813 0.435964 O\n0.620348 0.974187 0.564036 O\n0.841790 0.886236 0.057288 O\n0.341790 0.113764 0.942712 O\n0.756683 0.728460 0.303780 O\n0.256683 0.271540 0.696220 O\n0.200445 0.204417 0.202828 O\n0.700445 0.795583 0.797172 O\n0.255247 0.737815 0.223479 O\n0.755247 0.262185 0.776521 O\n0.706268 0.192644 0.278563 O\n0.206268 0.807356 0.721437 O\n0.874659 0.460826 0.522963 O\n0.374659 0.539174 0.477037 O\n0.742491 0.406167 0.038477 O\n0.242491 0.593833 0.961523 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Cu-I-O",
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"density_atomic": 0.07837631175178404,
"volume": 280.6970563972631,
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"formula_full": "Cu4 I2 O16",
"formula_reduced": "Cu2IO8",
"formula_anonymous": "AB2C8",
"energy": -105.60881107000002,
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"updated_at": "2021-11-28T01:36:35.015000Z",
"spacegroup": 4
},
{
"id": "mp-19996",
"created_at": "2022-09-04T14:44:09.345028Z",
"structure_string": "Ba2 Gd1 Nb1 O6\n1.0\n0.000000 4.302511 4.302511\n4.302511 0.000000 4.302511\n4.302511 4.302511 0.000000\nBa Gd Nb O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 Nb\n0.764709 0.235291 0.764709 O\n0.235291 0.235291 0.764709 O\n0.764709 0.764709 0.235291 O\n0.764709 0.235291 0.235291 O\n0.235291 0.764709 0.235291 O\n0.235291 0.764709 0.764709 O\n",
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"elements": [
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"Nb",
"O"
],
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"density": 6.471568986871402,
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"volume": 159.29273304378611,
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"formula_full": "Ba2 Gd1 Nb1 O6",
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"formula_anonymous": "ABC2D6",
"energy": -91.89213558,
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"updated_at": "2021-11-28T01:36:32.141000Z",
"spacegroup": 225
},
{
"id": "mp-555409",
"created_at": "2022-09-04T14:44:07.822150Z",
"structure_string": "Ce6 Si4 S16 I2\n1.0\n3.945033 8.044692 0.000000\n-3.945033 8.044692 0.000000\n0.000000 1.501905 10.808206\nCe Si S I\n6 4 16 2\ndirect\n0.076884 0.321026 0.819020 Ce\n0.404647 0.595353 0.750000 Ce\n0.923116 0.678974 0.180980 Ce\n0.678974 0.923116 0.680980 Ce\n0.595353 0.404647 0.250000 Ce\n0.321026 0.076884 0.319020 Ce\n0.623028 0.696675 0.970189 Si\n0.696675 0.623028 0.470189 Si\n0.303325 0.376972 0.529811 Si\n0.376972 0.303325 0.029811 Si\n0.599782 0.111012 0.148091 S\n0.250212 0.449815 0.338916 S\n0.749788 0.550185 0.661084 S\n0.712873 0.850390 0.414120 S\n0.277399 0.585229 0.043435 S\n0.287127 0.149610 0.585880 S\n0.449815 0.250212 0.838916 S\n0.585229 0.277399 0.543435 S\n0.850390 0.712873 0.914120 S\n0.888988 0.400218 0.351909 S\n0.400218 0.888988 0.851909 S\n0.550185 0.749788 0.161084 S\n0.722601 0.414771 0.956565 S\n0.111012 0.599782 0.648091 S\n0.414771 0.722601 0.456565 S\n0.149610 0.287127 0.085880 S\n0.986318 0.013682 0.750000 I\n0.013682 0.986318 0.250000 I\n",
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"spacegroup": 15
},
{
"id": "mp-769334",
"created_at": "2022-09-04T14:44:09.396756Z",
"structure_string": "Eu4 Se4 O16\n1.0\n7.365571 0.000000 0.000000\n0.000000 6.922406 0.000000\n0.000000 5.226660 6.939432\nEu Se O\n4 4 16\ndirect\n0.847689 0.816496 0.780730 Eu\n0.347689 0.183504 0.719270 Eu\n0.652311 0.816496 0.280730 Eu\n0.152311 0.183504 0.219270 Eu\n0.837361 0.313699 0.803049 Se\n0.337361 0.686301 0.696951 Se\n0.662639 0.313699 0.303049 Se\n0.162639 0.686301 0.196951 Se\n0.893151 0.342694 0.977831 O\n0.655590 0.120472 0.887626 O\n0.290972 0.397622 0.885108 O\n0.500167 0.819950 0.742600 O\n0.790972 0.602378 0.614892 O\n0.000167 0.180050 0.757400 O\n0.155590 0.879528 0.612374 O\n0.393151 0.657306 0.522169 O\n0.606849 0.342694 0.477831 O\n0.844410 0.120472 0.387626 O\n0.999833 0.819950 0.242600 O\n0.209028 0.397622 0.385108 O\n0.499833 0.180050 0.257400 O\n0.709028 0.602378 0.114892 O\n0.344410 0.879528 0.112374 O\n0.106849 0.657306 0.022169 O\n",
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"formula_full": "Eu4 Se4 O16",
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{
"id": "mp-1199603",
"created_at": "2022-09-04T14:44:06.294559Z",
"structure_string": "Mn2 V10 H40 N2 O44\n1.0\n8.681414 -0.146967 2.727107\n2.120921 9.673300 4.729562\n0.171350 -0.145160 11.594232\nMn V H N O\n2 10 40 2 44\ndirect\n0.792862 0.731116 0.778980 Mn\n0.207138 0.268884 0.221020 Mn\n0.331831 0.483504 0.488436 V\n0.668169 0.516496 0.511564 V\n0.617346 0.223455 0.550439 V\n0.382654 0.776545 0.449561 V\n0.651694 0.449355 0.274224 V\n0.348306 0.550645 0.725776 V\n0.310058 0.257649 0.764949 V\n0.689942 0.742351 0.235050 V\n0.370980 0.708339 0.211348 V\n0.629020 0.291661 0.788652 V\n0.194257 0.929808 0.826852 H\n0.805743 0.070192 0.173148 H\n0.381895 0.833245 0.824578 H\n0.618105 0.166755 0.175422 H\n0.359500 0.000550 0.731928 H\n0.640500 0.999450 0.268072 H\n0.303561 0.890849 0.694680 H\n0.696439 0.109151 0.305320 H\n0.917845 0.759302 0.400362 H\n0.082155 0.240698 0.599638 H\n0.650101 0.986918 0.816685 H\n0.349899 0.013082 0.183315 H\n0.604748 0.870072 0.953651 H\n0.395252 0.129928 0.046349 H\n0.689662 0.912153 0.554296 H\n0.310338 0.087847 0.445704 H\n0.625514 0.777290 0.587721 H\n0.374486 0.222710 0.412279 H\n0.583758 0.544894 0.868327 H\n0.416242 0.455106 0.131673 H\n0.589628 0.572029 0.992497 H\n0.410372 0.427971 0.007503 H\n0.911863 0.973143 0.607301 H\n0.088137 0.026857 0.392699 H\n0.881092 0.502320 0.692669 H\n0.118908 0.497680 0.307331 H\n0.888571 0.635276 0.023588 H\n0.111429 0.364724 0.976412 H\n0.041004 0.951329 0.149299 H\n0.958996 0.048671 0.850701 H\n0.066042 0.865439 0.637648 H\n0.933958 0.134561 0.362352 H\n0.028472 0.505663 0.737067 H\n0.971528 0.494337 0.262933 H\n0.035230 0.669500 0.901226 H\n0.964770 0.330500 0.098774 H\n0.061411 0.825027 0.369001 H\n0.938589 0.174973 0.630999 H\n0.057439 0.078544 0.017513 H\n0.942561 0.921456 0.982487 H\n0.310048 0.913896 0.770046 N\n0.689952 0.086104 0.229954 N\n0.484640 0.404432 0.618103 O\n0.515360 0.595568 0.381897 O\n0.485099 0.348788 0.417535 O\n0.514901 0.651212 0.582465 O\n0.503174 0.548771 0.173167 O\n0.496826 0.451229 0.826833 O\n0.755480 0.332364 0.211389 O\n0.244520 0.667636 0.788611 O\n0.215162 0.369277 0.603553 O\n0.784838 0.630723 0.396447 O\n0.778888 0.578862 0.197366 O\n0.221112 0.421138 0.802634 O\n0.264023 0.623154 0.561858 O\n0.735977 0.376846 0.438142 O\n0.244597 0.572154 0.353459 O\n0.755403 0.427846 0.646541 O\n0.443351 0.155195 0.660642 O\n0.556649 0.844805 0.339358 O\n0.179609 0.162669 0.858813 O\n0.820391 0.837331 0.141187 O\n0.543277 0.796067 0.133581 O\n0.456723 0.203933 0.866419 O\n0.717497 0.105504 0.484264 O\n0.282503 0.894496 0.515736 O\n0.715736 0.182243 0.682422 O\n0.284264 0.817757 0.317578 O\n0.263614 0.778604 0.102656 O\n0.736386 0.221396 0.897344 O\n0.633982 0.892055 0.858283 O\n0.366018 0.107945 0.141717 O\n0.925750 0.655706 0.929027 O\n0.074250 0.344294 0.070973 O\n0.652475 0.831380 0.625184 O\n0.347525 0.168620 0.374816 O\n0.608661 0.609123 0.896401 O\n0.391339 0.390877 0.103599 O\n0.951889 0.876060 0.649452 O\n0.048111 0.123940 0.350548 O\n0.925320 0.557958 0.716460 O\n0.074680 0.442042 0.283540 O\n0.999164 0.048771 0.108668 O\n0.000836 0.951229 0.891332 O\n0.947440 0.847538 0.372665 O\n0.052560 0.152462 0.627335 O\n",
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