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{
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"nsites": 312,
"nelements": 3,
"elements": [
"Te",
"C",
"F"
],
"chemical_system": "C-F-Te",
"density": 2.4965263969418325,
"density_atomic": 0.05965498234306339,
"volume": 5230.074467305227,
"volume_molar": 10.094950201087851,
"formula_full": "Te24 C96 F192",
"formula_reduced": "Te(CF2)4",
"formula_anonymous": "AB4C8",
"energy": -1742.14255441,
"energy_per_atom": -5.58379023849359,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1653.43855441,
"band_gap": 3.5365,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.276000Z",
"spacegroup": 228
},
{
"id": "mp-1201311",
"created_at": "2022-09-04T14:45:19.557776Z",
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0.675672 H\n0.324328 0.797770 0.925757 H\n0.074243 0.824328 0.702230 H\n0.797770 0.925757 0.324328 H\n0.824328 0.702230 0.074243 H\n0.574243 0.675672 0.297770 H\n0.702230 0.074243 0.824328 H\n0.675672 0.297770 0.574243 H\n0.925757 0.324328 0.797770 H\n0.202230 0.425757 0.175672 H\n0.175672 0.202230 0.425757 H\n0.425757 0.175672 0.202230 H\n0.079210 0.478101 0.653745 H\n0.346255 0.579210 0.021899 H\n0.978101 0.846255 0.920790 H\n0.579210 0.021899 0.346255 H\n0.846255 0.920790 0.978101 H\n0.478101 0.653745 0.079210 H\n0.920790 0.978101 0.846255 H\n0.653745 0.079210 0.478101 H\n0.021899 0.346255 0.579210 H\n0.420790 0.521899 0.153745 H\n0.153745 0.420790 0.521899 H\n0.521899 0.153745 0.420790 H\n0.092621 0.584467 0.632625 H\n0.367375 0.592621 0.915533 H\n0.084467 0.867375 0.907379 H\n0.592621 0.915533 0.367375 H\n0.867375 0.907379 0.084467 H\n0.584467 0.632625 0.092621 H\n0.907379 0.084467 0.867375 H\n0.632625 0.092621 0.584467 H\n0.915533 0.367375 0.592621 H\n0.407379 0.415533 0.132625 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N\n0.663451 0.663451 0.663451 N\n0.336549 0.163451 0.836549 N\n0.163451 0.836549 0.336549 N\n0.836549 0.336549 0.163451 N\n0.305749 0.805749 0.694251 Cl\n0.805749 0.694251 0.305749 Cl\n0.694251 0.305749 0.805749 Cl\n0.194251 0.194251 0.194251 Cl\n0.804423 0.804423 0.804423 Cl\n0.195577 0.304423 0.695577 Cl\n0.304423 0.695577 0.195577 Cl\n0.695577 0.195577 0.304423 Cl\n",
"nsites": 336,
"nelements": 6,
"elements": [
"Cu",
"Sn",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Cu-H-N-Sn",
"density": 1.84592136413982,
"density_atomic": 0.07724237312902389,
"volume": 4349.944031869053,
"volume_molar": 7.796421207749216,
"formula_full": "Cu8 Sn24 H216 C72 N8 Cl8",
"formula_reduced": "CuSn3H27C9NCl",
"formula_anonymous": "ABCD3E9F27",
"energy": -1653.225451,
"energy_per_atom": -4.920313842261905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1645.425451,
"band_gap": 2.8063,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.498000Z",
"spacegroup": 198
},
{
"id": "mp-1199776",
"created_at": "2022-09-04T14:41:03.417288Z",
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I\n0.199756 0.800244 0.300244 I\n0.699756 0.699756 0.699756 I\n0.300244 0.199756 0.800244 I\n0.800244 0.300244 0.199756 I\n0.655257 0.344743 0.844743 N\n0.155257 0.155257 0.155257 N\n0.844743 0.655257 0.344743 N\n0.344743 0.844743 0.655257 N\n0.341547 0.658453 0.158453 N\n0.841547 0.841547 0.841547 N\n0.158453 0.341547 0.658453 N\n0.658453 0.158453 0.341547 N\n",
"nsites": 336,
"nelements": 5,
"elements": [
"Sn",
"H",
"C",
"I",
"N"
],
"chemical_system": "C-H-I-N-Sn",
"density": 1.8491950967028736,
"density_atomic": 0.07384692878807265,
"volume": 4549.952252777624,
"volume_molar": 8.154896701638677,
"formula_full": "Sn24 H224 C72 I8 N8",
"formula_reduced": "Sn3H28C9IN",
"formula_anonymous": "ABC3D9E28",
"energy": -1644.6256365800002,
"energy_per_atom": -4.894719156488096,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1638.70563658,
"band_gap": 2.7628,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.555000Z",
"spacegroup": 198
},
{
"id": "mp-704417",
"created_at": "2022-09-04T14:48:29.646770Z",
"structure_string": "Rb28 U32 V8 Cl4 O128\n1.0\n11.914070 0.000000 0.000000\n0.000000 14.446478 0.000000\n0.000000 0.000000 21.602993\nRb U V Cl O\n28 32 8 4 128\ndirect\n0.921674 0.523337 0.353399 Rb\n0.755905 0.980463 0.976065 Rb\n0.578326 0.023337 0.353399 Rb\n0.045432 0.971884 0.846540 Rb\n0.045432 0.971884 0.653460 Rb\n0.244095 0.019537 0.476065 Rb\n0.755905 0.980463 0.523935 Rb\n0.954568 0.028116 0.346540 Rb\n0.744095 0.480463 0.523935 Rb\n0.954568 0.028116 0.153460 Rb\n0.578326 0.023337 0.146601 Rb\n0.454568 0.471884 0.846540 Rb\n0.255905 0.519537 0.476065 Rb\n0.421674 0.976663 0.853399 Rb\n0.078326 0.476663 0.646601 Rb\n0.764475 0.368803 0.750000 Rb\n0.545432 0.528116 0.346540 Rb\n0.235525 0.631197 0.250000 Rb\n0.921674 0.523337 0.146601 Rb\n0.735525 0.868803 0.750000 Rb\n0.244095 0.019537 0.023935 Rb\n0.078326 0.476663 0.853399 Rb\n0.421674 0.976663 0.646601 Rb\n0.264475 0.131197 0.250000 Rb\n0.454568 0.471884 0.653460 Rb\n0.255905 0.519537 0.023935 Rb\n0.545432 0.528116 0.153460 Rb\n0.744095 0.480463 0.976065 Rb\n0.481107 0.222429 0.750000 U\n0.542574 0.728620 0.575799 U\n0.451660 0.730319 0.750000 U\n0.930197 0.721133 0.576471 U\n0.457426 0.271380 0.424201 U\n0.548340 0.269681 0.250000 U\n0.042574 0.771380 0.424201 U\n0.957426 0.228620 0.924201 U\n0.957426 0.228620 0.575799 U\n0.018893 0.722429 0.750000 U\n0.736044 0.748925 0.405874 U\n0.930197 0.721133 0.923529 U\n0.736044 0.748925 0.094126 U\n0.763956 0.248925 0.094126 U\n0.763956 0.248925 0.405874 U\n0.981107 0.277571 0.250000 U\n0.542574 0.728620 0.924201 U\n0.518893 0.777571 0.250000 U\n0.430197 0.778867 0.423529 U\n0.042574 0.771380 0.075799 U\n0.263956 0.251075 0.594126 U\n0.951660 0.769681 0.250000 U\n0.569803 0.221133 0.576471 U\n0.236044 0.751075 0.905874 U\n0.048340 0.230319 0.750000 U\n0.069803 0.278867 0.076471 U\n0.430197 0.778867 0.076471 U\n0.236044 0.751075 0.594126 U\n0.569803 0.221133 0.923529 U\n0.069803 0.278867 0.423529 U\n0.263956 0.251075 0.905874 U\n0.457426 0.271380 0.075799 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O\n0.541373 0.096403 0.933858 O\n0.362388 0.817661 0.185761 O\n0.391019 0.656925 0.409683 O\n0.571666 0.762596 0.149925 O\n0.927697 0.397383 0.250000 O\n0.071666 0.737404 0.850075 O\n0.908359 0.245169 0.474695 O\n0.913926 0.349564 0.910271 O\n0.011155 0.895482 0.064692 O\n0.586074 0.849564 0.910271 O\n0.400832 0.746035 0.850430 O\n0.274859 0.481410 0.330890 O\n0.488845 0.395482 0.064692 O\n0.880588 0.737813 0.024983 O\n0.274859 0.481410 0.169110 O\n0.913926 0.349564 0.589729 O\n0.071666 0.737404 0.649925 O\n0.362388 0.817661 0.314239 O\n0.499749 0.147822 0.250000 O\n0.541373 0.096403 0.566142 O\n0.391019 0.656925 0.090317 O\n0.488845 0.395482 0.435308 O\n0.768578 0.120047 0.403324 O\n0.511155 0.604518 0.564692 O\n0.086074 0.650436 0.089729 O\n0.774859 0.018590 0.830890 O\n0.958627 0.596403 0.933858 O\n0.231422 0.879953 0.596676 O\n0.041373 0.403597 0.066142 O\n0.928334 0.262596 0.350075 O\n0.119412 0.262187 0.524983 O\n0.011155 0.895482 0.435308 O\n0.908359 0.245169 0.025305 O\n0.862388 0.682339 0.814239 O\n0.264767 0.332847 0.083396 O\n0.097648 0.109205 0.750000 O\n0.608981 0.343075 0.909683 O\n0.731422 0.620047 0.403324 O\n0.731422 0.620047 0.096676 O\n0.968971 0.843912 0.750000 O\n0.260577 0.122948 0.591527 O\n0.402352 0.609205 0.750000 O\n0.764767 0.167153 0.583396 O\n0.902352 0.890795 0.250000 O\n0.108981 0.156925 0.090317 O\n0.891019 0.843075 0.909683 O\n0.619412 0.237813 0.475017 O\n0.760577 0.377052 0.091527 O\n0.739423 0.877052 0.091527 O\n0.571666 0.762596 0.350075 O\n0.988845 0.104518 0.564692 O\n0.239423 0.622948 0.591527 O\n0.637612 0.182339 0.685761 O\n0.268578 0.379953 0.903324 O\n0.608633 0.690006 0.814449 O\n0.988845 0.104518 0.935308 O\n0.586074 0.849564 0.589729 O\n0.235233 0.832847 0.416604 O\n0.231422 0.879953 0.903324 O\n0.458627 0.903597 0.433858 O\n0.458627 0.903597 0.066142 O\n0.072303 0.602617 0.750000 O\n0.086074 0.650436 0.410271 O\n0.428334 0.237404 0.850075 O\n0.608633 0.690006 0.685551 O\n0.619412 0.237813 0.024983 O\n0.599168 0.253965 0.149570 O\n0.427697 0.102617 0.750000 O\n0.891367 0.190006 0.685551 O\n0.137612 0.317661 0.185761 O\n0.880588 0.737813 0.475017 O\n0.413926 0.150436 0.410271 O\n0.099168 0.246035 0.649570 O\n0.591641 0.745169 0.474695 O\n0.391367 0.309994 0.314449 O\n0.235233 0.832847 0.083396 O\n0.768578 0.120047 0.096676 O\n0.725141 0.518590 0.669110 O\n0.725141 0.518590 0.830890 O\n0.591641 0.745169 0.025305 O\n0.400832 0.746035 0.649570 O\n0.597648 0.390795 0.250000 O\n0.099168 0.246035 0.850430 O\n0.137612 0.317661 0.314239 O\n0.408359 0.254831 0.525305 O\n0.031029 0.156088 0.250000 O\n0.500251 0.852178 0.750000 O\n0.891367 0.190006 0.814449 O\n0.108633 0.809994 0.185551 O\n0.428334 0.237404 0.649925 O\n0.900832 0.753965 0.350430 O\n0.599168 0.253965 0.350430 O\n0.041373 0.403597 0.433858 O\n0.900832 0.753965 0.149570 O\n0.408359 0.254831 0.974695 O\n0.739423 0.877052 0.408473 O\n0.572303 0.897383 0.250000 O\n0.531029 0.343912 0.750000 O\n0.637612 0.182339 0.814239 O\n0.958627 0.596403 0.566142 O\n0.239423 0.622948 0.908473 O\n0.268578 0.379953 0.596676 O\n0.999749 0.352178 0.750000 O\n0.735233 0.667153 0.916604 O\n0.380588 0.762187 0.975017 O\n0.891019 0.843075 0.590317 O\n0.735233 0.667153 0.583396 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
"Rb",
"U",
"V",
"Cl",
"O"
],
"chemical_system": "Cl-O-Rb-U-V",
"density": 5.630342473323493,
"density_atomic": 0.05378905851562383,
"volume": 3718.228307377922,
"volume_molar": 11.195847122423197,
"formula_full": "Rb28 U32 V8 Cl4 O128",
"formula_reduced": "Rb7U8V2ClO32",
"formula_anonymous": "AB2C7D8E32",
"energy": -1740.9348748999998,
"energy_per_atom": -8.7046743745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1636.9428749,
"band_gap": 1.5465000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001427,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:48.356000Z",
"spacegroup": 62
},
{
"id": "mp-1195290",
"created_at": "2022-09-04T14:42:02.166147Z",
"structure_string": "Ga12 Si20 P40 H144 C48 N16 Cl44\n1.0\n-14.253279 0.000000 0.680234\n-0.021990 0.000000 -15.269059\n0.000000 -26.207070 0.000000\nGa Si P H C N Cl\n12 20 40 144 48 16 44\ndirect\n0.763005 0.859704 0.812750 Ga\n0.236995 0.640296 0.312750 Ga\n0.236995 0.140296 0.187250 Ga\n0.763005 0.359704 0.687250 Ga\n0.742777 0.709334 0.457096 Ga\n0.257223 0.790666 0.957096 Ga\n0.257223 0.290666 0.542904 Ga\n0.742777 0.209335 0.042904 Ga\n0.700795 0.608964 0.825798 Ga\n0.299205 0.891036 0.325798 Ga\n0.299205 0.391036 0.174202 Ga\n0.700795 0.108964 0.674202 Ga\n0.232926 0.743354 0.623147 Si\n0.767074 0.756646 0.123147 Si\n0.767074 0.256646 0.376853 Si\n0.232926 0.243354 0.876853 Si\n0.097500 0.561946 0.635393 Si\n0.902500 0.938054 0.135393 Si\n0.902500 0.438054 0.364607 Si\n0.097500 0.061946 0.864607 Si\n0.343504 0.703983 0.514176 Si\n0.656496 0.796017 0.014176 Si\n0.656496 0.296017 0.485824 Si\n0.343504 0.203983 0.985824 Si\n0.177199 0.950055 0.602956 Si\n0.822801 0.549945 0.102956 Si\n0.822801 0.049945 0.397044 Si\n0.177199 0.450055 0.897044 Si\n0.312392 0.764485 0.741409 Si\n0.687608 0.735515 0.241409 Si\n0.687608 0.235515 0.258591 Si\n0.312392 0.264485 0.758591 Si\n0.400370 0.716374 0.632595 P\n0.599630 0.783626 0.132595 P\n0.599630 0.283626 0.367405 P\n0.400370 0.216374 0.867405 P\n0.063798 0.766536 0.619038 P\n0.936202 0.733464 0.119038 P\n0.936202 0.233464 0.380962 P\n0.063798 0.266536 0.880962 P\n0.961052 0.794893 0.677892 P\n0.038948 0.705107 0.177892 P\n0.038948 0.205107 0.322108 P\n0.961052 0.294893 0.822108 P\n0.955793 0.765253 0.559810 P\n0.044207 0.734747 0.059810 P\n0.044207 0.234747 0.440190 P\n0.955793 0.265253 0.940190 P\n0.476508 0.597930 0.647942 P\n0.523492 0.902070 0.147942 P\n0.523492 0.402070 0.352058 P\n0.476508 0.097930 0.852058 P\n0.531806 0.795702 0.630231 P\n0.468194 0.704298 0.130231 P\n0.468194 0.204298 0.369769 P\n0.531806 0.295702 0.869769 P\n0.863255 0.717766 0.624889 P\n0.136745 0.782234 0.124889 P\n0.136745 0.282234 0.375111 P\n0.863255 0.217766 0.875111 P\n0.580088 0.693630 0.685703 P\n0.419912 0.806370 0.185703 P\n0.419912 0.306370 0.314297 P\n0.580088 0.193630 0.814297 P\n0.885436 0.858658 0.612958 P\n0.114564 0.641342 0.112958 P\n0.114564 0.141342 0.387042 P\n0.885436 0.358658 0.887042 P\n0.592170 0.669490 0.603710 P\n0.407830 0.830510 0.103710 P\n0.407830 0.330510 0.396290 P\n0.592170 0.169490 0.896290 P\n0.253014 0.534254 0.673530 H\n0.746986 0.965746 0.173530 H\n0.746986 0.465746 0.326470 H\n0.253014 0.034254 0.826470 H\n0.200881 0.438790 0.644386 H\n0.799119 0.061210 0.144386 H\n0.799119 0.561210 0.355614 H\n0.200881 0.938790 0.855614 H\n0.255390 0.520535 0.605496 H\n0.744610 0.979465 0.105496 H\n0.744610 0.479465 0.394504 H\n0.255390 0.020535 0.894504 H\n0.063671 0.532068 0.543733 H\n0.936329 0.967932 0.043733 H\n0.936329 0.467932 0.456267 H\n0.063671 0.032068 0.956267 H\n0.018801 0.447219 0.584277 H\n0.981199 0.052781 0.084277 H\n0.981199 0.552781 0.415723 H\n0.018801 0.947219 0.915723 H\n0.957080 0.544746 0.578688 H\n0.042920 0.955254 0.078688 H\n0.042920 0.455254 0.421312 H\n0.957080 0.044746 0.921312 H\n0.959570 0.571704 0.693904 H\n0.040430 0.928296 0.193904 H\n0.040430 0.428296 0.306096 H\n0.959570 0.071704 0.806096 H\n0.021297 0.475731 0.703668 H\n0.978703 0.024269 0.203668 H\n0.978703 0.524269 0.296332 H\n0.021297 0.975731 0.796332 H\n0.067451 0.577335 0.728585 H\n0.932549 0.922665 0.228585 H\n0.932549 0.422665 0.271415 H\n0.067451 0.077335 0.771415 H\n0.339677 0.940665 0.568982 H\n0.660323 0.559335 0.068982 H\n0.660323 0.059335 0.431018 H\n0.339677 0.440665 0.931018 H\n0.319925 0.044588 0.595766 H\n0.680075 0.455412 0.095766 H\n0.680075 0.955412 0.404234 H\n0.319925 0.544588 0.904234 H\n0.340621 0.955159 0.636805 H\n0.659379 0.544841 0.136805 H\n0.659379 0.044841 0.363195 H\n0.340621 0.455159 0.863195 H\n0.480950 0.810557 0.509283 H\n0.519050 0.689443 0.009283 H\n0.519050 0.189443 0.490717 H\n0.480950 0.310557 0.990717 H\n0.429442 0.790151 0.449028 H\n0.570558 0.709849 0.949028 H\n0.570558 0.209849 0.550972 H\n0.429442 0.290151 0.050972 H\n0.374139 0.861128 0.492024 H\n0.625861 0.638872 0.992024 H\n0.625861 0.138872 0.507976 H\n0.374139 0.361128 0.007976 H\n0.139049 0.735932 0.743442 H\n0.860951 0.764068 0.243442 H\n0.860951 0.264068 0.256558 H\n0.139049 0.235932 0.756558 H\n0.179685 0.797961 0.796612 H\n0.820315 0.702039 0.296612 H\n0.820315 0.202039 0.203388 H\n0.179685 0.297961 0.703388 H\n0.168515 0.850605 0.736479 H\n0.831485 0.649395 0.236479 H\n0.831485 0.149395 0.263521 H\n0.168515 0.350605 0.763521 H\n0.372134 0.544382 0.521212 H\n0.627866 0.955618 0.021212 H\n0.627866 0.455618 0.478788 H\n0.372134 0.044382 0.978788 H\n0.402381 0.588501 0.460599 H\n0.597619 0.911499 0.960599 H\n0.597619 0.411499 0.539401 H\n0.402381 0.088501 0.039401 H\n0.480422 0.607567 0.511991 H\n0.519578 0.892433 0.011991 H\n0.519578 0.392433 0.488009 H\n0.480422 0.107567 0.988009 H\n0.419882 0.651130 0.772989 H\n0.580118 0.848870 0.272989 H\n0.580118 0.348870 0.227011 H\n0.419882 0.151130 0.727011 H\n0.333207 0.676951 0.818084 H\n0.666793 0.823049 0.318084 H\n0.666793 0.323049 0.181916 H\n0.333207 0.176951 0.681916 H\n0.302103 0.607234 0.765716 H\n0.697897 0.892766 0.265716 H\n0.697897 0.392766 0.234284 H\n0.302103 0.107234 0.734284 H\n0.154900 0.990915 0.693824 H\n0.845100 0.509085 0.193824 H\n0.845100 0.009085 0.306176 H\n0.154900 0.490915 0.806176 H\n0.137559 0.080098 0.651504 H\n0.862441 0.419902 0.151504 H\n0.862441 0.919902 0.348496 H\n0.137559 0.580098 0.848496 H\n0.047291 0.997796 0.659344 H\n0.952709 0.502204 0.159344 H\n0.952709 0.002204 0.340656 H\n0.047291 0.497796 0.840656 H\n0.185453 0.757565 0.493704 H\n0.814547 0.742435 0.993704 H\n0.814547 0.242435 0.506296 H\n0.185453 0.257565 0.006296 H\n0.225789 0.686382 0.446132 H\n0.774212 0.813618 0.946132 H\n0.774212 0.313618 0.553868 H\n0.225789 0.186382 0.053868 H\n0.181223 0.640966 0.503860 H\n0.818777 0.859034 0.003860 H\n0.818777 0.359034 0.496140 H\n0.181223 0.140966 0.996140 H\n0.044557 0.962887 0.541849 H\n0.955443 0.537113 0.041849 H\n0.955443 0.037113 0.458151 H\n0.044557 0.462887 0.958151 H\n0.129701 0.050923 0.536528 H\n0.870299 0.449077 0.036528 H\n0.870299 0.949077 0.463472 H\n0.129701 0.550923 0.963472 H\n0.152732 0.947736 0.508996 H\n0.847268 0.552264 0.008996 H\n0.847268 0.052264 0.491004 H\n0.152732 0.447736 0.991004 H\n0.374396 0.919030 0.735927 H\n0.625604 0.580970 0.235927 H\n0.625604 0.080970 0.264073 H\n0.374396 0.419030 0.764073 H\n0.387718 0.873811 0.798050 H\n0.612282 0.626189 0.298050 H\n0.612282 0.126189 0.201950 H\n0.387718 0.373811 0.701950 H\n0.467078 0.847696 0.749011 H\n0.532922 0.652304 0.249011 H\n0.532922 0.152304 0.250989 H\n0.467078 0.347696 0.750989 H\n0.212951 0.509960 0.640159 C\n0.787049 0.990040 0.140159 C\n0.787049 0.490040 0.359841 C\n0.212951 0.009960 0.859841 C\n0.027573 0.518786 0.580138 C\n0.972427 0.981214 0.080138 C\n0.972427 0.481214 0.419862 C\n0.027573 0.018786 0.919862 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C\n0.879748 0.520375 0.041754 C\n0.879748 0.020375 0.458246 C\n0.120252 0.479625 0.958246 C\n0.393315 0.860113 0.756972 C\n0.606685 0.639887 0.256972 C\n0.606685 0.139887 0.243028 C\n0.393315 0.360113 0.743028 C\n0.161450 0.832679 0.613294 N\n0.838550 0.667321 0.113294 N\n0.838550 0.167321 0.386706 N\n0.161450 0.332679 0.886706 N\n0.128369 0.677960 0.626493 N\n0.871631 0.822040 0.126493 N\n0.871631 0.322040 0.373507 N\n0.128369 0.177960 0.873507 N\n0.315139 0.743304 0.673327 N\n0.684861 0.756696 0.173327 N\n0.684861 0.256696 0.326673 N\n0.315139 0.243304 0.826673 N\n0.326196 0.718250 0.582724 N\n0.673804 0.781750 0.082724 N\n0.673804 0.281750 0.417276 N\n0.326196 0.218250 0.917276 N\n0.715423 0.818877 0.510268 Cl\n0.284577 0.681123 0.010268 Cl\n0.284577 0.181123 0.489732 Cl\n0.715423 0.318877 0.989732 Cl\n0.649259 0.752612 0.838461 Cl\n0.350741 0.747388 0.338461 Cl\n0.350741 0.247388 0.161539 Cl\n0.649259 0.252612 0.661539 Cl\n0.799580 0.620268 0.763379 Cl\n0.200420 0.879732 0.263379 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},
{
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{
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O\n0.024835 0.650643 0.511147 O\n0.488853 0.524835 0.849357 O\n0.650643 0.511147 0.024835 O\n0.849357 0.488853 0.524835 O\n0.349357 0.011147 0.475165 O\n0.849357 0.011147 0.024835 O\n0.024835 0.849357 0.011147 O\n0.011147 0.024835 0.849357 O\n0.488853 0.975165 0.349357 O\n0.524835 0.650643 0.988853 O\n0.988853 0.524835 0.650643 O\n0.475165 0.150643 0.511147 O\n0.975165 0.349357 0.488853 O\n0.511147 0.475165 0.150643 O\n0.349357 0.488853 0.975165 O\n0.150643 0.511147 0.475165 O\n0.650643 0.988853 0.524835 O\n0.251819 0.012150 0.017817 Ga\n0.017817 0.251819 0.012150 Ga\n0.012150 0.017817 0.251819 Ga\n0.487850 0.982183 0.751819 Ga\n0.517817 0.248181 0.987850 Ga\n0.987850 0.517817 0.248181 Ga\n0.482183 0.748181 0.512150 Ga\n0.982183 0.751819 0.487850 Ga\n0.512150 0.482183 0.748181 Ga\n0.751819 0.487850 0.982183 Ga\n0.748181 0.512150 0.482183 Ga\n0.248181 0.987850 0.517817 Ga\n0.748181 0.987850 0.982183 Ga\n0.982183 0.748181 0.987850 Ga\n0.987850 0.982183 0.748181 Ga\n0.512150 0.017817 0.248181 Ga\n0.482183 0.751819 0.012150 Ga\n0.012150 0.482183 0.751819 Ga\n0.517817 0.251819 0.487850 Ga\n0.017817 0.248181 0.512150 Ga\n0.487850 0.517817 0.251819 Ga\n0.248181 0.512150 0.017817 Ga\n0.251819 0.487850 0.517817 Ga\n0.751819 0.012150 0.482183 Ga\n0.243635 0.233522 0.003288 Ga\n0.003288 0.243635 0.233522 Ga\n0.233522 0.003288 0.243635 Ga\n0.266478 0.996712 0.743635 Ga\n0.503288 0.256365 0.766478 Ga\n0.766478 0.503288 0.256365 Ga\n0.496712 0.756365 0.733522 Ga\n0.996712 0.743635 0.266478 Ga\n0.733522 0.496712 0.756365 Ga\n0.743635 0.266478 0.996712 Ga\n0.756365 0.733522 0.496712 Ga\n0.256365 0.766478 0.503288 Ga\n0.756365 0.766478 0.996712 Ga\n0.996712 0.756365 0.766478 Ga\n0.766478 0.996712 0.756365 Ga\n0.733522 0.003288 0.256365 Ga\n0.496712 0.743635 0.233522 Ga\n0.233522 0.496712 0.743635 Ga\n0.503288 0.243635 0.266478 Ga\n0.003288 0.256365 0.733522 Ga\n0.266478 0.503288 0.243635 Ga\n0.256365 0.733522 0.003288 Ga\n0.243635 0.266478 0.503288 Ga\n0.743635 0.233522 0.496712 Ga\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.500000 Sr\n0.252078 0.252078 0.252078 Sr\n0.247922 0.747922 0.752078 Sr\n0.752078 0.247922 0.747922 Sr\n0.747922 0.752078 0.247922 Sr\n0.747922 0.747922 0.747922 Sr\n0.752078 0.252078 0.247922 Sr\n0.247922 0.752078 0.252078 Sr\n0.252078 0.247922 0.752078 Sr\n0.373235 0.373235 0.373235 Sr\n0.126765 0.626765 0.873235 Sr\n0.873235 0.126765 0.626765 Sr\n0.626765 0.873235 0.126765 Sr\n0.626765 0.626765 0.626765 Sr\n0.873235 0.373235 0.126765 Sr\n0.126765 0.873235 0.373235 Sr\n0.373235 0.126765 0.873235 Sr\n0.136626 0.375164 0.121597 Sr\n0.121597 0.136626 0.375164 Sr\n0.375164 0.121597 0.136626 Sr\n0.124836 0.878403 0.636626 Sr\n0.621597 0.363374 0.624836 Sr\n0.624836 0.621597 0.363374 Sr\n0.378403 0.863374 0.875164 Sr\n0.878403 0.636626 0.124836 Sr\n0.875164 0.378403 0.863374 Sr\n0.636626 0.124836 0.878403 Sr\n0.863374 0.875164 0.378403 Sr\n0.363374 0.624836 0.621597 Sr\n0.863374 0.624836 0.878403 Sr\n0.878403 0.863374 0.624836 Sr\n0.624836 0.878403 0.863374 Sr\n0.875164 0.121597 0.363374 Sr\n0.378403 0.636626 0.375164 Sr\n0.375164 0.378403 0.636626 Sr\n0.621597 0.136626 0.124836 Sr\n0.121597 0.363374 0.875164 Sr\n0.124836 0.621597 0.136626 Sr\n0.363374 0.875164 0.121597 Sr\n0.136626 0.124836 0.621597 Sr\n0.636626 0.375164 0.378403 Sr\n0.378839 0.382747 0.123924 Sr\n0.123924 0.378839 0.382747 Sr\n0.382747 0.123924 0.378839 Sr\n0.117253 0.876076 0.878839 Sr\n0.623924 0.121161 0.617253 Sr\n0.617253 0.623924 0.121161 Sr\n0.376076 0.621161 0.882747 Sr\n0.876076 0.878839 0.117253 Sr\n0.882747 0.376076 0.621161 Sr\n0.878839 0.117253 0.876076 Sr\n0.621161 0.882747 0.376076 Sr\n0.121161 0.617253 0.623924 Sr\n0.621161 0.617253 0.876076 Sr\n0.876076 0.621161 0.617253 Sr\n0.617253 0.876076 0.621161 Sr\n0.882747 0.123924 0.121161 Sr\n0.376076 0.878839 0.382747 Sr\n0.382747 0.376076 0.878839 Sr\n0.623924 0.378839 0.117253 Sr\n0.123924 0.121161 0.882747 Sr\n0.117253 0.623924 0.378839 Sr\n0.121161 0.882747 0.123924 Sr\n0.378839 0.117253 0.623924 Sr\n0.878839 0.382747 0.376076 Sr\n",
"nsites": 264,
"nelements": 3,
"elements": [
"O",
"Ga",
"Sr"
],
"chemical_system": "Ga-O-Sr",
"density": 4.581512626860275,
"density_atomic": 0.06090591844716197,
"volume": 4334.554124309435,
"volume_molar": 9.88761176834468,
"formula_full": "Sr72 Ga48 O144",
"formula_reduced": "Sr3(GaO3)2",
"formula_anonymous": "A2B3C6",
"energy": -1723.40184463,
"energy_per_atom": -6.528037290265151,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1624.47384463,
"band_gap": 3.5,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.516000Z",
"spacegroup": 205
},
{
"id": "mp-1198815",
"created_at": "2022-09-04T14:39:05.157343Z",
"structure_string": "B64 P16 H144 Ir8 C64 Cl8\n1.0\n10.142126 0.000000 -0.122511\n0.000000 16.958640 0.000000\n-0.055650 0.000000 25.491459\nB P H Ir C Cl\n64 16 144 8 64 8\ndirect\n0.535158 0.198695 0.575649 B\n0.464842 0.698695 0.924351 B\n0.464842 0.801305 0.424351 B\n0.535158 0.301305 0.075649 B\n0.489625 0.084882 0.652867 B\n0.510375 0.584882 0.847133 B\n0.510375 0.915118 0.347133 B\n0.489625 0.415118 0.152867 B\n0.440125 0.113693 0.586462 B\n0.559875 0.613693 0.913538 B\n0.559875 0.886307 0.413538 B\n0.440125 0.386307 0.086462 B\n0.680272 0.179884 0.601850 B\n0.319728 0.679884 0.898150 B\n0.319728 0.820116 0.398150 B\n0.680272 0.320116 0.101850 B\n0.639444 0.044548 0.656305 B\n0.360556 0.544548 0.843695 B\n0.360556 0.955452 0.343695 B\n0.639444 0.455452 0.156305 B\n0.602796 0.112741 0.559283 B\n0.397204 0.612741 0.940717 B\n0.397204 0.887259 0.440717 B\n0.602796 0.387259 0.059283 B\n0.712305 0.077692 0.599768 B\n0.287695 0.577692 0.900232 B\n0.287695 0.922308 0.400232 B\n0.712305 0.422308 0.099768 B\n0.555204 0.040003 0.601326 B\n0.444796 0.540003 0.898674 B\n0.444796 0.959997 0.398674 B\n0.555204 0.459997 0.101326 B\n0.134949 0.854387 0.164235 B\n0.865051 0.354387 0.335765 B\n0.865051 0.145613 0.835765 B\n0.134949 0.645613 0.664235 B\n0.146804 0.904179 0.060468 B\n0.853196 0.404179 0.439532 B\n0.853196 0.095821 0.939532 B\n0.146804 0.595821 0.560468 B\n0.096723 0.937239 0.125335 B\n0.903277 0.437239 0.374665 B\n0.903277 0.062761 0.874665 B\n0.096723 0.562761 0.625335 B\n0.276702 0.822383 0.143304 B\n0.723298 0.322383 0.356696 B\n0.723298 0.177617 0.856696 B\n0.276702 0.677617 0.643304 B\n0.309576 0.903875 0.052342 B\n0.690424 0.403875 0.447658 B\n0.690424 0.096125 0.947658 B\n0.309576 0.596125 0.552342 B\n0.253455 0.922409 0.156886 B\n0.746545 0.422409 0.343114 B\n0.746545 0.077591 0.843114 B\n0.253455 0.577591 0.656886 B\n0.368723 0.900231 0.116219 B\n0.631277 0.400231 0.383781 B\n0.631277 0.099769 0.883781 B\n0.368723 0.599769 0.616219 B\n0.244773 0.963078 0.095353 B\n0.755227 0.463078 0.404647 B\n0.755227 0.036922 0.904647 B\n0.244773 0.536922 0.595353 B\n0.294978 0.218601 0.700636 P\n0.705022 0.718601 0.799364 P\n0.705022 0.781399 0.299364 P\n0.294978 0.281399 0.200636 P\n0.594385 0.327360 0.680930 P\n0.405615 0.827360 0.819070 P\n0.405615 0.672640 0.319070 P\n0.594385 0.172640 0.180930 P\n0.871135 0.802976 0.050333 P\n0.128865 0.302976 0.449667 P\n0.128865 0.197024 0.949667 P\n0.871135 0.697024 0.550333 P\n0.085194 0.664592 0.100972 P\n0.914806 0.164592 0.399028 P\n0.914806 0.335408 0.899028 P\n0.085194 0.835408 0.600972 P\n0.367404 0.130998 0.770337 H\n0.632596 0.630998 0.729663 H\n0.632596 0.869002 0.229663 H\n0.367404 0.369002 0.270337 H\n0.372327 0.230848 0.791079 H\n0.627673 0.730848 0.708921 H\n0.627673 0.769152 0.208921 H\n0.372327 0.269152 0.291079 H\n0.217218 0.180241 0.787579 H\n0.782782 0.680241 0.712421 H\n0.782782 0.819759 0.212421 H\n0.217218 0.319759 0.287579 H\n0.190233 0.095126 0.671676 H\n0.809767 0.595126 0.828324 H\n0.809767 0.904874 0.328324 H\n0.190233 0.404874 0.171676 H\n0.080152 0.159034 0.706168 H\n0.919848 0.659034 0.793832 H\n0.919848 0.840966 0.293832 H\n0.080152 0.340966 0.206168 H\n0.120386 0.178737 0.639648 H\n0.879614 0.678737 0.860352 H\n0.879614 0.821263 0.360352 H\n0.120386 0.321263 0.139648 H\n0.267966 0.360133 0.720124 H\n0.732034 0.860133 0.779876 H\n0.732034 0.639867 0.279876 H\n0.267966 0.139867 0.220124 H\n0.164523 0.328269 0.667375 H\n0.835477 0.828269 0.832625 H\n0.835477 0.671731 0.332625 H\n0.164523 0.171731 0.167375 H\n0.123868 0.303427 0.733223 H\n0.876132 0.803427 0.766777 H\n0.876132 0.696573 0.266777 H\n0.123868 0.196573 0.233223 H\n0.658910 0.378289 0.595659 H\n0.341090 0.878289 0.904341 H\n0.341090 0.621711 0.404341 H\n0.658910 0.121711 0.095659 H\n0.524811 0.432835 0.621999 H\n0.475189 0.932835 0.878001 H\n0.475189 0.567165 0.378001 H\n0.524811 0.067165 0.121999 H\n0.688877 0.448248 0.647022 H\n0.311123 0.948248 0.852978 H\n0.311123 0.551752 0.352978 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H\n0.750777 0.064607 0.382017 H\n0.750777 0.435393 0.882017 H\n0.249223 0.935393 0.617983 H\n0.318733 0.646884 0.084129 H\n0.681267 0.146884 0.415871 H\n0.681267 0.353116 0.915871 H\n0.318733 0.853116 0.584129 H\n0.950955 0.624377 0.024350 H\n0.049045 0.124377 0.475650 H\n0.049045 0.375623 0.975650 H\n0.950955 0.875623 0.524350 H\n0.122220 0.630212 0.010017 H\n0.877780 0.130212 0.489983 H\n0.877780 0.369788 0.989983 H\n0.122220 0.869788 0.510017 H\n0.060298 0.548430 0.046289 H\n0.939702 0.048430 0.453711 H\n0.939702 0.451570 0.953711 H\n0.060298 0.951570 0.546289 H\n0.883361 0.620305 0.144810 H\n0.116639 0.120305 0.355190 H\n0.116639 0.379695 0.855190 H\n0.883361 0.879695 0.644810 H\n0.005034 0.544452 0.140965 H\n0.994966 0.044452 0.359035 H\n0.994966 0.455548 0.859035 H\n0.005034 0.955548 0.640965 H\n0.022070 0.621640 0.188388 H\n0.977930 0.121640 0.311612 H\n0.977930 0.378360 0.811612 H\n0.022070 0.878360 0.688388 H\n0.488857 0.210574 0.653734 Ir\n0.511143 0.710574 0.846266 Ir\n0.511143 0.789426 0.346266 Ir\n0.488857 0.289426 0.153734 Ir\n0.069323 0.802203 0.095750 Ir\n0.930677 0.302203 0.404250 Ir\n0.930677 0.197797 0.904250 Ir\n0.069323 0.697797 0.595750 Ir\n0.630185 0.126785 0.683783 C\n0.369815 0.626785 0.816217 C\n0.369815 0.873215 0.316217 C\n0.630185 0.373215 0.183783 C\n0.746134 0.133618 0.650599 C\n0.253866 0.633618 0.849401 C\n0.253866 0.866382 0.349401 C\n0.746134 0.366382 0.150599 C\n0.248434 0.819946 0.050744 C\n0.751566 0.319946 0.449256 C\n0.751566 0.180054 0.949256 C\n0.248434 0.680054 0.550744 C\n0.355420 0.812674 0.089842 C\n0.644580 0.312674 0.410158 C\n0.644580 0.187326 0.910158 C\n0.355420 0.687326 0.589842 C\n0.314046 0.187175 0.769092 C\n0.685954 0.687175 0.730908 C\n0.685954 0.812825 0.230908 C\n0.314046 0.312825 0.269092 C\n0.159139 0.156435 0.677143 C\n0.840861 0.656435 0.822857 C\n0.840861 0.843565 0.322857 C\n0.159139 0.343565 0.177143 C\n0.205412 0.311840 0.705863 C\n0.794588 0.811840 0.794137 C\n0.794588 0.688160 0.294137 C\n0.205412 0.188160 0.205863 C\n0.619084 0.404109 0.631572 C\n0.380916 0.904109 0.868428 C\n0.380916 0.595891 0.368428 C\n0.619084 0.095891 0.131572 C\n0.532041 0.385587 0.735897 C\n0.467959 0.885587 0.764103 C\n0.467959 0.614413 0.264103 C\n0.532041 0.114413 0.235897 C\n0.764295 0.310850 0.704275 C\n0.235705 0.810851 0.795725 C\n0.235705 0.689149 0.295725 C\n0.764295 0.189149 0.204275 C\n0.743411 0.731513 0.066836 C\n0.256589 0.231513 0.433164 C\n0.256589 0.268487 0.933164 C\n0.743411 0.768487 0.566836 C\n0.776723 0.894225 0.053284 C\n0.223277 0.394225 0.446716 C\n0.223277 0.105775 0.946716 C\n0.776723 0.605775 0.553284 C\n0.893256 0.790089 0.979703 C\n0.106744 0.290089 0.520297 C\n0.106744 0.209911 0.020297 C\n0.893256 0.709911 0.479703 C\n0.251816 0.629159 0.115465 C\n0.748184 0.129159 0.384535 C\n0.748184 0.370841 0.884535 C\n0.251816 0.870841 0.615465 C\n0.050610 0.612058 0.039547 C\n0.949390 0.112058 0.460453 C\n0.949390 0.387942 0.960453 C\n0.050610 0.887942 0.539547 C\n0.989201 0.607582 0.148275 C\n0.010799 0.107582 0.351725 C\n0.010799 0.392418 0.851725 C\n0.989201 0.892418 0.648275 C\n0.283852 0.089197 0.554377 Cl\n0.716148 0.589197 0.945623 Cl\n0.716148 0.910803 0.445623 Cl\n0.283852 0.410803 0.054377 Cl\n0.973828 0.012338 0.139257 Cl\n0.026172 0.512338 0.360743 Cl\n0.026172 0.987662 0.860743 Cl\n0.973828 0.487662 0.639257 Cl\n",
"nsites": 304,
"nelements": 6,
"elements": [
"B",
"P",
"H",
"Ir",
"C",
"Cl"
],
"chemical_system": "B-C-Cl-H-Ir-P",
"density": 1.485688866768228,
"density_atomic": 0.06933784193959255,
"volume": 4384.330280495984,
"volume_molar": 8.685215160354307,
"formula_full": "B64 P16 H144 Ir8 C64 Cl8",
"formula_reduced": "B8P2H18IrC8Cl",
"formula_anonymous": "ABC2D8E8F18",
"energy": -1625.61263646,
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"band_gap": 0.2966,
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"updated_at": "2021-11-28T01:34:23.591000Z",
"spacegroup": 14
},
{
"id": "mp-1197279",
"created_at": "2022-09-04T14:39:26.581189Z",
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"nsites": 264,
"nelements": 6,
"elements": [
"Hg",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-Hg-N-O-S",
"density": 1.9305714486618288,
"density_atomic": 0.07479485507339195,
"volume": 3529.654542962237,
"volume_molar": 8.051544125716688,
"formula_full": "Hg8 H96 C96 S16 N16 O32",
"formula_reduced": "HgH12C12S2(NO2)2",
"formula_anonymous": "AB2C2D4E12F12",
"energy": -1655.33161996,
"energy_per_atom": -6.270195530151515,
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"energy_uncorrected": -1619.52361996,
"band_gap": 2.1789,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.454000Z",
"spacegroup": 142
},
{
"id": "mp-1199762",
"created_at": "2022-09-04T14:40:35.502888Z",
"structure_string": "Al36 P36 O144\n1.0\n0.036941 0.000000 -17.006216\n-9.362936 -16.230126 0.020390\n-9.362936 16.230126 0.020390\nAl P O\n36 36 144\ndirect\n0.871904 0.002409 0.576850 Al\n0.871904 0.576850 0.002409 Al\n0.866190 0.433071 0.433071 Al\n0.903335 0.169805 0.506099 Al\n0.903335 0.506099 0.169805 Al\n0.625798 0.999639 0.413429 Al\n0.625798 0.413429 0.999639 Al\n0.643501 0.168336 0.658474 Al\n0.643501 0.658474 0.168336 Al\n0.647574 0.329002 0.506638 Al\n0.647574 0.506638 0.329002 Al\n0.404204 0.010426 0.589650 Al\n0.404204 0.589650 0.010426 Al\n0.409422 0.426176 0.426176 Al\n0.372229 0.179847 0.504215 Al\n0.372229 0.504215 0.179847 Al\n0.152481 0.002408 0.424605 Al\n0.152481 0.424605 0.002408 Al\n0.136308 0.171148 0.669473 Al\n0.136308 0.669473 0.171148 Al\n0.126831 0.342863 0.503372 Al\n0.126831 0.503372 0.342863 Al\n0.886459 0.832672 0.336663 Al\n0.886459 0.336663 0.832672 Al\n0.898356 0.667694 0.504254 Al\n0.898356 0.504254 0.667694 Al\n0.644407 0.818105 0.489854 Al\n0.644407 0.489854 0.818105 Al\n0.390789 0.825966 0.338303 Al\n0.390789 0.338303 0.825966 Al\n0.374953 0.672116 0.495905 Al\n0.374953 0.495905 0.672116 Al\n0.131612 0.840587 0.505083 Al\n0.131612 0.505083 0.840587 Al\n0.620636 0.585746 0.585746 Al\n0.159838 0.578027 0.578027 Al\n0.811782 0.004705 0.417533 P\n0.811782 0.417533 0.004705 P\n0.828190 0.179155 0.666331 P\n0.828190 0.666331 0.179155 P\n0.835998 0.331553 0.510249 P\n0.835998 0.510249 0.331553 P\n0.561008 0.174181 0.504023 P\n0.561008 0.504023 0.174181 P\n0.593294 0.994984 0.583191 P\n0.593294 0.583191 0.994984 P\n0.595897 0.412711 0.412711 P\n0.341379 0.000513 0.421536 P\n0.341379 0.421536 0.000513 P\n0.321122 0.175960 0.669887 P\n0.321122 0.669887 0.175960 P\n0.310458 0.341641 0.503704 P\n0.310458 0.503704 0.341641 P\n0.091740 0.173973 0.504471 P\n0.091740 0.504471 0.173973 P\n0.061366 0.007769 0.580261 P\n0.061366 0.580261 0.007769 P\n0.049877 0.434624 0.434624 P\n0.831484 0.824316 0.500355 P\n0.831484 0.500355 0.824316 P\n0.578085 0.818392 0.325879 P\n0.578085 0.325879 0.818392 P\n0.561380 0.662682 0.486198 P\n0.561380 0.486198 0.662682 P\n0.323423 0.843544 0.510439 P\n0.323423 0.510439 0.843544 P\n0.077393 0.833393 0.333944 P\n0.077393 0.333944 0.833393 P\n0.086897 0.673992 0.507416 P\n0.086897 0.507416 0.673992 P\n0.804409 0.590449 0.590449 P\n0.343843 0.582208 0.582208 P\n0.848848 0.097685 0.664115 O\n0.848848 0.664115 0.097685 O\n0.847558 0.341515 0.433853 O\n0.847558 0.433853 0.341515 O\n0.973279 0.999495 0.557665 O\n0.973279 0.557665 0.999495 O\n0.964543 0.461512 0.461512 O\n0.814418 0.003114 0.498937 O\n0.814418 0.498937 0.003114 O\n0.804266 0.508020 0.508020 O\n0.855978 0.081244 0.428312 O\n0.855978 0.428312 0.081244 O\n0.881336 0.191446 0.606665 O\n0.881336 0.606665 0.191446 O\n0.872256 0.405277 0.587781 O\n0.872256 0.587781 0.405277 O\n0.877701 0.252722 0.493696 O\n0.877701 0.493696 0.252722 O\n0.840363 0.249669 0.754344 O\n0.840363 0.754344 0.249669 O\n0.004032 0.151842 0.495886 O\n0.004032 0.495886 0.151842 O\n0.573915 0.087240 0.428765 O\n0.573915 0.428765 0.087240 O\n0.725482 0.008782 0.394946 O\n0.725482 0.394946 0.008782 O\n0.611197 0.995143 0.503061 O\n0.611197 0.503061 0.995143 O\n0.612783 0.493019 0.493019 O\n0.631346 0.072603 0.654763 O\n0.631346 0.654763 0.072603 O\n0.632329 0.340799 0.419361 O\n0.632329 0.419361 0.340799 O\n0.587075 0.176450 0.584037 O\n0.587075 0.584037 0.176450 O\n0.608159 0.236328 0.491069 O\n0.608159 0.491069 0.236328 O\n0.742294 0.178596 0.639788 O\n0.742294 0.639788 0.178596 O\n0.747950 0.325658 0.524764 O\n0.747950 0.524764 0.325658 O\n0.376800 0.109618 0.667457 O\n0.376800 0.667457 0.109618 O\n0.366039 0.352470 0.445058 O\n0.366039 0.445058 0.352470 O\n0.504204 0.996240 0.597211 O\n0.504204 0.597211 0.996240 O\n0.506835 0.398028 0.398028 O\n0.384041 0.012581 0.499215 O\n0.384041 0.499215 0.012581 O\n0.352956 0.080181 0.417449 O\n0.352956 0.417449 0.080181 O\n0.335027 0.189498 0.596265 O\n0.335027 0.596265 0.189498 O\n0.323372 0.409486 0.594870 O\n0.323372 0.594870 0.409486 O\n0.324762 0.256156 0.493074 O\n0.324762 0.493074 0.256156 O\n0.335213 0.257210 0.750380 O\n0.335213 0.750380 0.257210 O\n0.473705 0.196985 0.511284 O\n0.473705 0.511284 0.196985 O\n0.136834 0.100060 0.435432 O\n0.136834 0.435432 0.100060 O\n0.252994 0.984553 0.425183 O\n0.252994 0.425183 0.984553 O\n0.109944 0.012159 0.513726 O\n0.109944 0.513726 0.012159 O\n0.106293 0.498615 0.498615 O\n0.077165 0.088900 0.661639 O\n0.077165 0.661639 0.088900 O\n0.065956 0.351875 0.431003 O\n0.065956 0.431003 0.351875 O\n0.121189 0.194828 0.590738 O\n0.121189 0.590738 0.194828 O\n0.104743 0.248090 0.493160 O\n0.104743 0.493160 0.248090 O\n0.235994 0.146748 0.667269 O\n0.235994 0.667269 0.146748 O\n0.225346 0.346391 0.478721 O\n0.225346 0.478721 0.346391 O\n0.842284 0.911788 0.575845 O\n0.842284 0.575845 0.911788 O\n0.850807 0.926269 0.348854 O\n0.850807 0.348854 0.926269 O\n0.846513 0.657435 0.579847 O\n0.846513 0.579847 0.657435 O\n0.862179 0.822888 0.422327 O\n0.862179 0.422327 0.822888 O\n0.879015 0.763917 0.515407 O\n0.879015 0.515407 0.763917 O\n0.987888 0.826496 0.322901 O\n0.987888 0.322901 0.826496 O\n0.999125 0.663980 0.519583 O\n0.999125 0.519583 0.663980 O\n0.588307 0.904839 0.336210 O\n0.588307 0.336210 0.904839 O\n0.575723 0.658101 0.565346 O\n0.575723 0.565346 0.658101 O\n0.627942 0.916291 0.576772 O\n0.627942 0.576772 0.916291 O\n0.619030 0.812107 0.396012 O\n0.619030 0.396012 0.812107 O\n0.606822 0.594860 0.412736 O\n0.606822 0.412736 0.594860 O\n0.587991 0.747488 0.502167 O\n0.587991 0.502167 0.747488 O\n0.615673 0.756657 0.243966 O\n0.615673 0.243966 0.756657 O\n0.744700 0.797615 0.488367 O\n0.744700 0.488367 0.797615 O\n0.353239 0.925679 0.583550 O\n0.353239 0.583550 0.925679 O\n0.376729 0.923893 0.346540 O\n0.376729 0.346540 0.923893 O\n0.357514 0.665439 0.586234 O\n0.357514 0.586234 0.665439 O\n0.360053 0.830189 0.429712 O\n0.360053 0.429712 0.830189 O\n0.347141 0.772362 0.524245 O\n0.347141 0.524245 0.772362 O\n0.490061 0.798228 0.324008 O\n0.490061 0.324008 0.798228 O\n0.473295 0.651901 0.465168 O\n0.473295 0.465168 0.651901 O\n0.106017 0.916065 0.343280 O\n0.106017 0.343280 0.916065 O\n0.134668 0.666949 0.574036 O\n0.134668 0.574036 0.666949 O\n0.088251 0.931618 0.585126 O\n0.088251 0.585126 0.931618 O\n0.099916 0.826850 0.409994 O\n0.099916 0.409994 0.826850 O\n0.111747 0.606668 0.420160 O\n0.111747 0.420160 0.606668 O\n0.102758 0.758961 0.518088 O\n0.102758 0.518088 0.758961 O\n0.116439 0.763757 0.257725 O\n0.116439 0.257725 0.763757 O\n0.233685 0.846816 0.505894 O\n0.233685 0.505894 0.846816 O\n0.718615 0.615973 0.615973 O\n0.402755 0.519610 0.519610 O\n0.258794 0.552861 0.552861 O\n",
"nsites": 216,
"nelements": 3,
"elements": [
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 1.410503454805189,
"density_atomic": 0.04179113563571236,
"volume": 5168.56019139663,
"volume_molar": 14.410091203297709,
"formula_full": "Al36 P36 O144",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy": -1709.74697252,
"energy_per_atom": -7.915495243148149,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1610.81897252,
"band_gap": 5.6258,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.25e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.050000Z",
"spacegroup": 8
}
]
}