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{
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{
"id": "mp-625452",
"created_at": "2022-09-04T14:45:16.273976Z",
"structure_string": "Pr2 H6 O6\n1.0\n3.770591 0.000000 0.000000\n0.000000 6.561267 0.000000\n0.000000 3.219544 5.758139\nPr H O\n2 6 6\ndirect\n0.000000 0.665457 0.664694 Pr\n0.500000 0.339537 0.324056 Pr\n0.000000 0.140267 0.141102 H\n0.000000 0.141380 0.688219 H\n0.000000 0.718100 0.140007 H\n0.500000 0.864070 0.853727 H\n0.500000 0.858859 0.285537 H\n0.500000 0.280370 0.857542 H\n0.000000 0.088625 0.307002 O\n0.000000 0.310177 0.592402 O\n0.000000 0.607789 0.081682 O\n0.500000 0.912161 0.688604 O\n0.500000 0.692145 0.394058 O\n0.500000 0.396660 0.908420 O\n",
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"spacegroup": 6
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{
"id": "mp-1019747",
"created_at": "2022-09-04T14:43:12.362016Z",
"structure_string": "K4 Ca6 Si6 O20\n1.0\n5.724039 0.000000 0.000000\n0.219022 7.483304 0.000000\n1.996802 0.904497 11.863007\nK Ca Si O\n4 6 6 20\ndirect\n0.720689 0.960207 0.625765 K\n0.279311 0.039793 0.374235 K\n0.167326 0.938669 0.848496 K\n0.832674 0.061331 0.151504 K\n0.206777 0.244406 0.623053 Ca\n0.793223 0.755594 0.376947 Ca\n0.169032 0.470119 0.860214 Ca\n0.830968 0.529881 0.139786 Ca\n0.728057 0.495796 0.660221 Ca\n0.271943 0.504204 0.339779 Ca\n0.249067 0.728762 0.578315 Si\n0.750933 0.271238 0.421685 Si\n0.658032 0.185310 0.849990 Si\n0.341968 0.814690 0.150010 Si\n0.363733 0.254735 0.089266 Si\n0.636267 0.745265 0.910734 Si\n0.211603 0.932702 0.622734 O\n0.788397 0.067298 0.377266 O\n0.462681 0.311228 0.458399 O\n0.537319 0.688772 0.541601 O\n0.128613 0.569977 0.673644 O\n0.871387 0.430023 0.326356 O\n0.883990 0.284531 0.533269 O\n0.116010 0.715469 0.466731 O\n0.917017 0.261534 0.795762 O\n0.082983 0.738466 0.204238 O\n0.461523 0.250100 0.770109 O\n0.538477 0.749900 0.229891 O\n0.580555 0.249215 0.978903 O\n0.419445 0.750785 0.021097 O\n0.323359 0.038219 0.137533 O\n0.676641 0.961781 0.862467 O\n0.530989 0.645716 0.816355 O\n0.469011 0.354284 0.183645 O\n0.121947 0.333397 0.049809 O\n0.878053 0.666603 0.950191 O\n",
"nsites": 36,
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"elements": [
"K",
"Ca",
"Si",
"O"
],
"chemical_system": "Ca-K-O-Si",
"density": 2.893205716580078,
"density_atomic": 0.07084541387022265,
"volume": 508.14863000089434,
"volume_molar": 8.500396046851513,
"formula_full": "K4 Ca6 Si6 O20",
"formula_reduced": "K2Ca3Si3O10",
"formula_anonymous": "A2B3C3D10",
"energy": -263.43360161,
"energy_per_atom": -7.317600044722222,
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"updated_at": "2021-11-28T01:36:00.377000Z",
"spacegroup": 2
},
{
"id": "mp-559289",
"created_at": "2022-09-04T14:42:18.020520Z",
"structure_string": "Y2 Ta2 O8\n1.0\n5.545243 3.541108 0.000000\n-5.545243 3.541108 0.000000\n0.000000 3.355128 3.866760\nY Ta O\n2 2 8\ndirect\n0.130401 0.869599 0.250000 Y\n0.869599 0.130401 0.750000 Y\n0.603778 0.396222 0.250000 Ta\n0.396222 0.603778 0.750000 Ta\n0.286973 0.223434 0.707165 O\n0.448881 0.868803 0.838553 O\n0.713027 0.776566 0.292835 O\n0.868803 0.448881 0.338553 O\n0.776566 0.713027 0.792835 O\n0.131197 0.551119 0.661447 O\n0.551119 0.131197 0.161447 O\n0.223434 0.286973 0.207165 O\n",
"nsites": 12,
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"elements": [
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"Ta",
"O"
],
"chemical_system": "O-Ta-Y",
"density": 7.301216659668379,
"density_atomic": 0.07902131968557631,
"volume": 151.85775241096547,
"volume_molar": 7.620906337633862,
"formula_full": "Y2 Ta2 O8",
"formula_reduced": "YTaO4",
"formula_anonymous": "ABC4",
"energy": -120.76724152,
"energy_per_atom": -10.063936793333333,
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"band_gap": 4.1125,
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"updated_at": "2021-11-28T01:35:45.506000Z",
"spacegroup": 15
},
{
"id": "mp-574086",
"created_at": "2022-09-04T14:45:29.515491Z",
"structure_string": "Si4 Br16\n1.0\n7.340151 0.000000 0.000000\n0.000000 11.231456 0.000000\n0.000000 2.505289 11.101964\nSi Br\n4 16\ndirect\n0.078145 0.248100 0.858453 Si\n0.421855 0.248100 0.358453 Si\n0.921855 0.751900 0.141547 Si\n0.578145 0.751900 0.641547 Si\n0.441435 0.906863 0.696216 Br\n0.432691 0.706165 0.486935 Br\n0.076237 0.408792 0.705753 Br\n0.637361 0.803862 0.089221 Br\n0.067309 0.706165 0.986935 Br\n0.576237 0.591208 0.794247 Br\n0.362639 0.196138 0.910779 Br\n0.558565 0.093137 0.303784 Br\n0.941435 0.093137 0.803784 Br\n0.923763 0.591208 0.294247 Br\n0.567309 0.293835 0.513065 Br\n0.137361 0.196138 0.410779 Br\n0.932691 0.293835 0.013065 Br\n0.862639 0.803862 0.589221 Br\n0.058565 0.906863 0.196216 Br\n0.423763 0.408792 0.205753 Br\n",
"nsites": 20,
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"elements": [
"Si",
"Br"
],
"chemical_system": "Br-Si",
"density": 2.523334258607302,
"density_atomic": 0.021851896087757432,
"volume": 915.2523844923937,
"volume_molar": 27.558893451694175,
"formula_full": "Si4 Br16",
"formula_reduced": "SiBr4",
"formula_anonymous": "AB4",
"energy": -73.10953728,
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"band_gap": 4.1127,
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"updated_at": "2021-11-28T01:37:12.106000Z",
"spacegroup": 14
},
{
"id": "mp-556936",
"created_at": "2022-09-04T14:41:45.866271Z",
"structure_string": "Cs6 Ba6 B18 O36\n1.0\n6.349665 -10.997942 0.000000\n6.349665 10.997942 0.000000\n0.000000 0.000000 7.649507\nCs Ba B O\n6 6 18 36\ndirect\n0.363373 0.000000 0.000000 Cs\n0.695325 0.000000 0.000000 Cs\n0.304675 0.304675 0.000000 Cs\n0.000000 0.695325 0.000000 Cs\n0.000000 0.363373 0.000000 Cs\n0.636627 0.636627 0.000000 Cs\n0.702198 0.000000 0.500000 Ba\n0.000000 0.366772 0.500000 Ba\n0.366772 0.000000 0.500000 Ba\n0.297802 0.297802 0.500000 Ba\n0.633228 0.633228 0.500000 Ba\n0.000000 0.702198 0.500000 Ba\n0.205108 0.624698 0.284680 B\n0.266323 0.730359 0.714388 B\n0.957457 0.086366 0.716462 B\n0.624698 0.205108 0.715320 B\n0.375302 0.580410 0.284680 B\n0.464036 0.733677 0.714388 B\n0.128908 0.042543 0.716462 B\n0.730359 0.266323 0.285612 B\n0.269641 0.535964 0.714388 B\n0.913634 0.871092 0.716462 B\n0.042543 0.128908 0.283538 B\n0.580410 0.375302 0.715320 B\n0.871092 0.913634 0.283538 B\n0.535964 0.269641 0.285612 B\n0.794892 0.419590 0.715320 B\n0.086366 0.957457 0.283538 B\n0.419590 0.794892 0.284680 B\n0.733677 0.464036 0.285612 B\n0.249944 0.542326 0.279733 O\n0.417384 0.503345 0.295527 O\n0.875647 0.958426 0.721249 O\n0.207338 0.792099 0.702339 O\n0.542326 0.249944 0.720267 O\n0.496655 0.914039 0.295527 O\n0.503345 0.417384 0.704473 O\n0.085961 0.582616 0.295527 O\n0.124353 0.082778 0.278751 O\n0.792662 0.584761 0.297661 O\n0.161180 0.913182 0.295249 O\n0.604653 0.398069 0.280100 O\n0.792099 0.207338 0.297661 O\n0.041574 0.917222 0.721249 O\n0.793415 0.395347 0.280100 O\n0.750056 0.292382 0.720267 O\n0.707618 0.457674 0.720267 O\n0.086818 0.247998 0.295249 O\n0.917222 0.041574 0.278751 O\n0.398069 0.604653 0.719900 O\n0.601931 0.206585 0.280100 O\n0.395347 0.793415 0.719900 O\n0.415239 0.207901 0.297661 O\n0.584761 0.792662 0.702339 O\n0.958426 0.875647 0.278751 O\n0.207901 0.415239 0.702339 O\n0.582616 0.085961 0.704473 O\n0.247998 0.086818 0.704751 O\n0.914039 0.496655 0.704473 O\n0.206585 0.601931 0.719900 O\n0.913182 0.161180 0.704751 O\n0.082778 0.124353 0.721249 O\n0.457674 0.707618 0.279733 O\n0.292382 0.750056 0.279733 O\n0.752002 0.838820 0.295249 O\n0.838820 0.752002 0.704751 O\n",
"nsites": 66,
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"elements": [
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"Ba",
"B",
"O"
],
"chemical_system": "B-Ba-Cs-O",
"density": 3.717742854247918,
"density_atomic": 0.06177578252516121,
"volume": 1068.379829476353,
"volume_molar": 9.748384421593023,
"formula_full": "Cs6 Ba6 B18 O36",
"formula_reduced": "CsBa(BO2)3",
"formula_anonymous": "ABC3D6",
"energy": -507.62917406,
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"updated_at": "2021-11-28T01:35:25.194000Z",
"spacegroup": 150
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{
"id": "mp-707395",
"created_at": "2022-09-04T14:39:28.974194Z",
"structure_string": "Na4 H8 Se4 O16\n1.0\n3.475911 -5.676218 0.000000\n3.475911 5.676218 0.000000\n0.000000 0.000000 9.817440\nNa H Se O\n4 8 4 16\ndirect\n0.596015 0.929139 0.576883 Na\n0.070861 0.403985 0.576883 Na\n0.403985 0.070861 0.076884 Na\n0.929139 0.596015 0.076884 Na\n0.652195 0.825324 0.047007 H\n0.174676 0.347805 0.047007 H\n0.347805 0.174676 0.547007 H\n0.825324 0.652195 0.547007 H\n0.684026 0.315974 0.772819 H\n0.315974 0.684026 0.272819 H\n0.813556 0.186444 0.820192 H\n0.186444 0.813556 0.320192 H\n0.435931 0.564069 0.881139 Se\n0.564069 0.435931 0.381139 Se\n0.095889 0.904111 0.749411 Se\n0.904111 0.095889 0.249411 Se\n0.231881 0.768119 0.683454 O\n0.768119 0.231881 0.183454 O\n0.098755 0.901245 0.918367 O\n0.901245 0.098755 0.418367 O\n0.223295 0.173316 0.692900 O\n0.826684 0.776705 0.692900 O\n0.776705 0.826684 0.192900 O\n0.173316 0.223295 0.192900 O\n0.563168 0.835403 0.964760 O\n0.164597 0.436832 0.964760 O\n0.436832 0.164597 0.464760 O\n0.835403 0.563168 0.464760 O\n0.567891 0.432109 0.957411 O\n0.432109 0.567891 0.457411 O\n0.765369 0.234631 0.738036 O\n0.234631 0.765369 0.238036 O\n",
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"volume": 387.3967436551516,
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"formula_full": "Na4 H8 Se4 O16",
"formula_reduced": "NaH2SeO4",
"formula_anonymous": "ABC2D4",
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"updated_at": "2021-11-28T01:34:30.266000Z",
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},
{
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