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{
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{
"id": "mp-1188512",
"created_at": "2022-09-04T14:44:24.059532Z",
"structure_string": "Ga14 Pt6\n1.0\n-4.438377 4.438377 4.438377\n4.438377 -4.438377 4.438377\n4.438377 4.438377 -4.438377\nGa Pt\n14 6\ndirect\n0.750000 0.250000 0.500000 Ga\n0.750000 0.500000 0.250000 Ga\n0.500000 0.250000 0.750000 Ga\n0.250000 0.500000 0.750000 Ga\n0.250000 0.750000 0.500000 Ga\n0.500000 0.750000 0.250000 Ga\n0.000000 0.000000 0.328508 Ga\n0.000000 0.328508 0.000000 Ga\n0.328508 0.000000 0.000000 Ga\n0.671492 0.671492 0.671492 Ga\n0.000000 0.000000 0.671492 Ga\n0.000000 0.671492 0.000000 Ga\n0.671492 0.000000 0.000000 Ga\n0.328508 0.328508 0.328508 Ga\n0.659364 0.659364 0.000000 Pt\n0.340636 0.000000 0.340636 Pt\n0.000000 0.340636 0.340636 Pt\n0.340636 0.340636 0.000000 Pt\n0.659364 0.000000 0.659364 Pt\n0.000000 0.659364 0.659364 Pt\n",
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{
"id": "mp-1225965",
"created_at": "2022-09-04T14:44:24.093426Z",
"structure_string": "Cu8 Sn4 S12\n1.0\n0.000000 5.494940 11.606662\n3.872816 0.000000 11.606662\n3.872816 5.494940 0.000000\nCu Sn S\n8 4 12\ndirect\n0.905446 0.261070 0.254590 Cu\n0.590053 0.909947 0.590053 Cu\n0.254590 0.578894 0.905446 Cu\n0.988930 0.344554 0.671106 Cu\n0.671106 0.995410 0.988930 Cu\n0.340053 0.659947 0.340053 Cu\n0.082557 0.417443 0.082557 Cu\n0.832557 0.167443 0.832557 Cu\n0.741574 0.099407 0.425893 Sn\n0.425893 0.733126 0.741574 Sn\n0.516874 0.824107 0.150593 Sn\n0.150593 0.508426 0.516874 Sn\n0.551297 0.105435 0.362848 S\n0.193445 0.797247 0.707687 S\n0.898963 0.434382 0.035656 S\n0.035656 0.630999 0.898963 S\n0.707687 0.301622 0.193445 S\n0.362848 0.980420 0.551297 S\n0.452753 0.056555 0.948378 S\n0.144565 0.698703 0.269580 S\n0.815618 0.351037 0.619001 S\n0.269580 0.887152 0.144565 S\n0.948378 0.542313 0.452753 S\n0.619001 0.214344 0.815618 S\n",
"nsites": 24,
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"elements": [
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"S"
],
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"density": 4.598373393385749,
"density_atomic": 0.04858297327446314,
"volume": 494.000230583154,
"volume_molar": 12.395578850184211,
"formula_full": "Cu8 Sn4 S12",
"formula_reduced": "Cu2SnS3",
"formula_anonymous": "AB2C3",
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},
{
"id": "mp-1195977",
"created_at": "2022-09-04T14:44:19.636122Z",
"structure_string": "Cs4 Ca4 P12 H8 O40\n1.0\n-8.216436 -0.000007 4.206144\n-0.015642 0.000003 -10.125786\n-0.000008 -12.473689 0.000004\nCs Ca P H O\n4 4 12 8 40\ndirect\n0.922976 0.453369 0.791315 Cs\n0.077026 0.046633 0.291316 Cs\n0.077022 0.546631 0.208685 Cs\n0.922974 0.953367 0.708685 Cs\n0.401707 0.212234 0.601881 Ca\n0.598290 0.287763 0.101886 Ca\n0.598288 0.787762 0.398113 Ca\n0.401709 0.712237 0.898118 Ca\n0.897767 0.662306 0.481291 P\n0.102233 0.837695 0.981292 P\n0.102233 0.337695 0.518708 P\n0.897767 0.162306 0.018710 P\n0.319925 0.634819 0.612704 P\n0.680078 0.865182 0.112704 P\n0.680076 0.365182 0.387295 P\n0.319924 0.134819 0.887298 P\n0.259707 0.348167 0.017038 P\n0.740293 0.151831 0.517037 P\n0.740294 0.651832 0.982963 P\n0.259707 0.848168 0.482962 P\n0.444746 0.515485 0.236672 H\n0.555254 0.984515 0.736673 H\n0.555254 0.484515 0.763327 H\n0.444746 0.015485 0.263327 H\n0.356762 0.477372 0.347784 H\n0.643238 0.022628 0.847785 H\n0.643238 0.522628 0.652216 H\n0.356762 0.977372 0.152216 H\n0.113047 0.339340 0.398745 O\n0.886953 0.160660 0.898745 O\n0.886952 0.660660 0.601255 O\n0.113048 0.839341 0.101255 O\n0.181761 0.263354 0.583007 O\n0.818239 0.236646 0.083008 O\n0.818239 0.736646 0.416993 O\n0.181762 0.763354 0.916993 O\n0.155983 0.504520 0.562485 O\n0.844018 0.995480 0.062485 O\n0.844018 0.495482 0.437514 O\n0.155984 0.004520 0.937515 O\n0.315444 0.114200 0.768503 O\n0.684556 0.385800 0.268502 O\n0.684556 0.885799 0.231496 O\n0.315446 0.614201 0.731497 O\n0.533861 0.846823 0.049834 O\n0.466138 0.653177 0.549832 O\n0.466138 0.153177 0.950167 O\n0.533861 0.346823 0.450167 O\n0.718643 0.224982 0.406662 O\n0.281357 0.275017 0.906663 O\n0.281357 0.775017 0.593337 O\n0.718642 0.724983 0.093338 O\n0.750601 0.013395 0.485969 O\n0.249399 0.486605 0.985970 O\n0.249399 0.986605 0.514031 O\n0.750602 0.513396 0.014032 O\n0.619358 0.645750 0.899388 O\n0.380644 0.854249 0.399389 O\n0.380644 0.354250 0.100612 O\n0.619355 0.145750 0.600611 O\n0.085093 0.227967 0.062358 O\n0.914907 0.272033 0.562357 O\n0.914907 0.772033 0.937643 O\n0.085094 0.727967 0.437643 O\n0.423930 0.060327 0.199197 O\n0.576067 0.439672 0.699196 O\n0.576069 0.939672 0.800803 O\n0.423930 0.560328 0.300803 O\n",
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"elements": [
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"O"
],
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"density": 2.7366280600617463,
"density_atomic": 0.06547243256716007,
"volume": 1038.6050637456797,
"volume_molar": 9.197979246948906,
"formula_full": "Cs4 Ca4 P12 H8 O40",
"formula_reduced": "CsCaP3(HO5)2",
"formula_anonymous": "ABC2D3E10",
"energy": -478.39177723,
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"updated_at": "2021-11-28T01:36:33.182000Z",
"spacegroup": 14
},
{
"id": "mp-1199833",
"created_at": "2022-09-04T14:44:20.509278Z",
"structure_string": "Cs40 Tl24 Si4 O16\n1.0\n11.754592 0.000000 0.000000\n0.000000 15.274484 0.000000\n0.000000 0.085166 19.636507\nCs Tl Si O\n40 24 4 16\ndirect\n0.037865 0.187889 0.244708 Cs\n0.537865 0.312111 0.755292 Cs\n0.962135 0.812111 0.755292 Cs\n0.462135 0.687889 0.244708 Cs\n0.321579 0.544139 0.745983 Cs\n0.821579 0.955861 0.254017 Cs\n0.678421 0.455861 0.254017 Cs\n0.178421 0.044139 0.745983 Cs\n0.718030 0.584455 0.753322 Cs\n0.218030 0.915545 0.246678 Cs\n0.281970 0.415545 0.246678 Cs\n0.781970 0.084455 0.753322 Cs\n0.673046 0.188258 0.254243 Cs\n0.173046 0.311742 0.745757 Cs\n0.326954 0.811742 0.745757 Cs\n0.826954 0.688258 0.254243 Cs\n0.189097 0.298838 0.426352 Cs\n0.689097 0.201162 0.573648 Cs\n0.810903 0.701162 0.573648 Cs\n0.310903 0.798838 0.426352 Cs\n0.821298 0.694377 0.934922 Cs\n0.321298 0.805623 0.065078 Cs\n0.178702 0.305623 0.065078 Cs\n0.678702 0.194377 0.934922 Cs\n0.851258 0.320114 0.405157 Cs\n0.351258 0.179886 0.594843 Cs\n0.148742 0.679886 0.594843 Cs\n0.648742 0.820114 0.405157 Cs\n0.159258 0.671673 0.903389 Cs\n0.659258 0.828327 0.096611 Cs\n0.840742 0.328327 0.096611 Cs\n0.340742 0.171673 0.903389 Cs\n0.960890 0.444198 0.621370 Cs\n0.460890 0.055802 0.378630 Cs\n0.039110 0.555802 0.378630 Cs\n0.539110 0.944198 0.621370 Cs\n0.033527 0.561900 0.124289 Cs\n0.533527 0.938100 0.875711 Cs\n0.966473 0.438100 0.875711 Cs\n0.466473 0.061900 0.124289 Cs\n0.514721 0.358208 0.433537 Tl\n0.014721 0.141792 0.566463 Tl\n0.485279 0.641792 0.566463 Tl\n0.985279 0.858208 0.433537 Tl\n0.492883 0.638447 0.928683 Tl\n0.992883 0.861553 0.071317 Tl\n0.507117 0.361553 0.071317 Tl\n0.007117 0.138447 0.928683 Tl\n0.331041 0.441573 0.565018 Tl\n0.831041 0.058427 0.434982 Tl\n0.668959 0.558427 0.434982 Tl\n0.168959 0.941573 0.565018 Tl\n0.647896 0.568200 0.076480 Tl\n0.147896 0.931800 0.923520 Tl\n0.352104 0.431800 0.923520 Tl\n0.852104 0.068200 0.076480 Tl\n0.599380 0.457697 0.567071 Tl\n0.099380 0.042303 0.432929 Tl\n0.400620 0.542303 0.432929 Tl\n0.900620 0.957697 0.567071 Tl\n0.382343 0.541674 0.056593 Tl\n0.882343 0.958326 0.943407 Tl\n0.617657 0.458326 0.943407 Tl\n0.117657 0.041674 0.056593 Tl\n0.974955 0.400402 0.249723 Si\n0.474955 0.099598 0.750277 Si\n0.025045 0.599598 0.750277 Si\n0.525045 0.900402 0.249723 Si\n0.863955 0.331057 0.250487 O\n0.363955 0.168943 0.749513 O\n0.136045 0.668943 0.749513 O\n0.636045 0.831057 0.250487 O\n0.056309 0.379198 0.317699 O\n0.556309 0.120802 0.682301 O\n0.943691 0.620802 0.682301 O\n0.443691 0.879198 0.317699 O\n0.948180 0.618461 0.820760 O\n0.448180 0.881539 0.179240 O\n0.051820 0.381539 0.179240 O\n0.551820 0.118461 0.820760 O\n0.931274 0.504295 0.250800 O\n0.431274 0.995705 0.749200 O\n0.068726 0.495705 0.749200 O\n0.568726 0.004295 0.250800 O\n",
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"formula_full": "Cs40 Tl24 Si4 O16",
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{
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"structure_string": "Te2 I14\n1.0\n12.738045 0.000000 0.000000\n0.000000 12.738045 0.000000\n0.000000 0.000000 5.947278\nTe I\n2 14\ndirect\n0.500000 0.000000 0.911613 Te\n0.000000 0.500000 0.088387 Te\n0.500000 0.233897 0.903945 I\n0.500000 0.766103 0.903945 I\n0.733897 0.000000 0.903945 I\n0.266103 0.000000 0.903945 I\n0.000000 0.266103 0.096055 I\n0.000000 0.733897 0.096055 I\n0.766103 0.500000 0.096055 I\n0.233897 0.500000 0.096055 I\n0.500000 0.000000 0.407920 I\n0.000000 0.500000 0.592080 I\n0.000000 0.000000 0.754603 I\n0.500000 0.500000 0.754603 I\n0.500000 0.500000 0.245397 I\n0.000000 0.000000 0.245397 I\n",
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"formula_full": "Te2 I14",
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{
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"structure_string": "Ti1 In1 Pd2\n1.0\n0.000000 3.232961 3.232961\n3.232961 0.000000 3.232961\n3.232961 3.232961 0.000000\nTi In Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 In\n0.750000 0.750000 0.750000 Pd\n0.250000 0.250000 0.250000 Pd\n",
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{
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"created_at": "2022-09-04T14:44:23.938724Z",
"structure_string": "Li2 P6 Pb2 O18\n1.0\n6.867882 0.000000 0.000000\n1.023879 7.290061 0.000000\n1.374802 0.649291 7.375273\nLi P Pb O\n2 6 2 18\ndirect\n0.457952 0.827269 0.830381 Li\n0.542048 0.172731 0.169619 Li\n0.414719 0.384997 0.781792 P\n0.848786 0.282053 0.771104 P\n0.232714 0.157258 0.560067 P\n0.585281 0.615003 0.218208 P\n0.767286 0.842742 0.439933 P\n0.151214 0.717947 0.228896 P\n0.974562 0.769085 0.848492 Pb\n0.025438 0.230915 0.151508 Pb\n0.358087 0.587507 0.794732 O\n0.678013 0.670121 0.384476 O\n0.007907 0.772917 0.416437 O\n0.374899 0.252215 0.948381 O\n0.992093 0.227083 0.583563 O\n0.175166 0.884240 0.092969 O\n0.625101 0.747785 0.051619 O\n0.706691 0.850468 0.641368 O\n0.350270 0.649409 0.309216 O\n0.321987 0.329879 0.615524 O\n0.649730 0.350591 0.690784 O\n0.735283 0.010055 0.311557 O\n0.264717 0.989945 0.688443 O\n0.930411 0.435415 0.840115 O\n0.641913 0.412493 0.205268 O\n0.824834 0.115760 0.907031 O\n0.069589 0.564585 0.159885 O\n0.293309 0.149532 0.358632 O\n",
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"formula_full": "Li2 P6 Pb2 O18",
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{
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