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{
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"results": [
{
"id": "mp-1173827",
"created_at": "2022-09-04T14:40:10.606567Z",
"structure_string": "Na6 Cd6 Fe6 P12 O48\n1.0\n6.211366 -0.382223 -2.154390\n-2.387889 8.654607 -0.320700\n0.905917 0.313215 17.760020\nNa Cd Fe P O\n6 6 6 12 48\ndirect\n0.999278 0.498684 0.750849 Na\n0.004795 0.500501 0.246950 Na\n0.498412 0.500046 0.752826 Na\n0.763978 0.013721 0.993278 Na\n0.750473 0.013241 0.492831 Na\n0.743523 0.734083 0.132219 Na\n0.253312 0.262675 0.870806 Cd\n0.260199 0.260924 0.371381 Cd\n0.147520 0.383638 0.038105 Cd\n0.744469 0.729478 0.632694 Cd\n0.508619 0.498642 0.246209 Cd\n0.869704 0.635360 0.459966 Cd\n0.363310 0.931638 0.809536 Fe\n0.135542 0.384426 0.534911 Fe\n0.353179 0.930726 0.308067 Fe\n0.868834 0.623326 0.968258 Fe\n0.628401 0.066748 0.688349 Fe\n0.636821 0.064377 0.185944 Fe\n0.372253 0.655333 0.927981 P\n0.252936 0.721667 0.643960 P\n0.131450 0.140259 0.675232 P\n0.370263 0.651223 0.430484 P\n0.247501 0.732923 0.141434 P\n0.135620 0.131941 0.175989 P\n0.863387 0.859378 0.823697 P\n0.745541 0.277405 0.856138 P\n0.631174 0.343491 0.570344 P\n0.859703 0.873013 0.327330 P\n0.750756 0.269205 0.356636 P\n0.633118 0.345998 0.069494 P\n0.096969 0.977468 0.828090 O\n0.181802 0.616178 0.967485 O\n0.042523 0.745922 0.589079 O\n0.248824 0.740819 0.730900 O\n0.406514 0.824083 0.902391 O\n0.093723 0.987638 0.327392 O\n0.186856 0.280671 0.737277 O\n0.312494 0.531222 0.856845 O\n0.118734 0.195950 0.592534 O\n0.182902 0.579287 0.469342 O\n0.266028 0.552576 0.628614 O\n0.034867 0.737289 0.078088 O\n0.596340 0.660543 0.989804 O\n0.467176 0.841491 0.633362 O\n0.213496 0.755378 0.224383 O\n0.311649 0.052855 0.700806 O\n0.360503 0.810030 0.400158 O\n0.685117 0.948223 0.795756 O\n0.198472 0.286293 0.233689 O\n0.339135 0.531396 0.359763 O\n0.531160 0.155242 0.866755 O\n0.405097 0.342312 0.508911 O\n0.117926 0.160624 0.090922 O\n0.282982 0.569167 0.141092 O\n0.737691 0.446230 0.872339 O\n0.866256 0.809029 0.906208 O\n0.593842 0.683674 0.496864 O\n0.456945 0.852800 0.130235 O\n0.685546 0.463841 0.642155 O\n0.807925 0.714849 0.763705 O\n0.328216 0.058474 0.209083 O\n0.606331 0.175366 0.594219 O\n0.668133 0.944865 0.289900 O\n0.749233 0.257023 0.769103 O\n0.544920 0.146270 0.372098 O\n0.410284 0.320208 0.003970 O\n0.948891 0.244421 0.912414 O\n0.714733 0.431365 0.361456 O\n0.818280 0.386565 0.529142 O\n0.865701 0.859120 0.413320 O\n0.661595 0.456438 0.142882 O\n0.813599 0.715535 0.277645 O\n0.896973 0.018759 0.667469 O\n0.650256 0.184095 0.094679 O\n0.778182 0.245642 0.273716 O\n0.963918 0.258960 0.420484 O\n0.819421 0.421180 0.030686 O\n0.907767 0.016561 0.176895 O\n",
"nsites": 78,
"nelements": 5,
"elements": [
"Na",
"Cd",
"Fe",
"P",
"O"
],
"chemical_system": "Cd-Fe-Na-O-P",
"density": 3.965400677048647,
"density_atomic": 0.08144070956781731,
"volume": 957.7519696712347,
"volume_molar": 7.394509198112086,
"formula_full": "Na6 Cd6 Fe6 P12 O48",
"formula_reduced": "NaCdFe(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -551.82925488,
"energy_per_atom": -7.074734036923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -505.31725488,
"band_gap": 1.8944,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.9990895,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.565000Z",
"spacegroup": 1
},
{
"id": "mp-1046153",
"created_at": "2022-09-04T14:40:32.479780Z",
"structure_string": "Sr2 Mg2 Cu2 P4 O16\n1.0\n5.538734 -0.070836 -1.126330\n-1.513897 6.166587 -2.295054\n-0.118079 0.084218 9.228650\nSr Mg Cu P O\n2 2 2 4 16\ndirect\n0.260341 0.804065 0.059677 Sr\n0.739659 0.195935 0.940323 Sr\n0.989554 0.402047 0.648014 Mg\n0.010446 0.597953 0.351986 Mg\n0.643363 0.849938 0.546829 Cu\n0.356637 0.150062 0.453171 Cu\n0.396379 0.427601 0.242421 P\n0.603621 0.572399 0.757579 P\n0.841766 0.027419 0.301121 P\n0.158234 0.972581 0.698879 P\n0.827123 0.553926 0.880201 O\n0.651175 0.477824 0.208704 O\n0.657331 0.800691 0.750367 O\n0.947868 0.101473 0.680536 O\n0.348825 0.522176 0.791296 O\n0.037064 0.730477 0.588342 O\n0.962936 0.269523 0.411658 O\n0.260176 0.006715 0.874584 O\n0.342669 0.199309 0.249633 O\n0.739824 0.993285 0.125416 O\n0.172877 0.446074 0.119799 O\n0.381604 0.594468 0.404224 O\n0.618396 0.405532 0.595776 O\n0.623086 0.929336 0.355652 O\n0.052132 0.898527 0.319464 O\n0.376914 0.070664 0.644348 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Sr",
"Mg",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Mg-O-P-Sr",
"density": 3.8576103387301997,
"density_atomic": 0.08264712631488498,
"volume": 314.59049042963915,
"volume_molar": 7.286570058172,
"formula_full": "Sr2 Mg2 Cu2 P4 O16",
"formula_reduced": "SrMgCu(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -187.14058154,
"energy_per_atom": -7.197714674615384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.14858154,
"band_gap": 0.6575000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0011172,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.252000Z",
"spacegroup": 2
},
{
"id": "mp-1370338",
"created_at": "2022-09-04T14:40:37.025461Z",
"structure_string": "Sr2 Mg2 Mn2 P4 O16\n1.0\n5.565368 0.000000 0.000000\n-0.953420 6.940569 0.000000\n-1.907016 -3.704246 8.577851\nSr Mg Mn P O\n2 2 2 4 16\ndirect\n0.200184 0.753404 0.048985 Sr\n0.799816 0.246596 0.951015 Sr\n0.339666 0.729838 0.652054 Mg\n0.660334 0.270162 0.347946 Mg\n0.071618 0.279096 0.558906 Mn\n0.928382 0.720904 0.441094 Mn\n0.159834 0.191749 0.229423 P\n0.840166 0.808251 0.770577 P\n0.539024 0.721462 0.301101 P\n0.460976 0.278538 0.698899 P\n0.926072 0.657421 0.891464 O\n0.447153 0.262881 0.211485 O\n0.892544 0.027042 0.775906 O\n0.266038 0.422938 0.695711 O\n0.552847 0.737119 0.788515 O\n0.434089 0.174534 0.576543 O\n0.565911 0.825466 0.423457 O\n0.390513 0.128699 0.864568 O\n0.107456 0.972958 0.224094 O\n0.609487 0.871301 0.135432 O\n0.073928 0.342579 0.108536 O\n0.973682 0.186932 0.390448 O\n0.026318 0.813068 0.609552 O\n0.256101 0.588400 0.359990 O\n0.733962 0.577062 0.304289 O\n0.743899 0.411600 0.640010 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Sr",
"Mg",
"Mn",
"P",
"O"
],
"chemical_system": "Mg-Mn-O-P-Sr",
"density": 3.576378702113676,
"density_atomic": 0.07847040374346868,
"volume": 331.3351118339831,
"volume_molar": 7.674410316133031,
"formula_full": "Sr2 Mg2 Mn2 P4 O16",
"formula_reduced": "SrMgMn(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -117.69016548999998,
"energy_per_atom": -4.526544826538461,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -103.36216549,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0010429,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.361000Z",
"spacegroup": 2
},
{
"id": "mp-1046242",
"created_at": "2022-09-04T14:41:04.488499Z",
"structure_string": "Sr2 Ca2 Sn2 P4 O16\n1.0\n5.608423 0.075766 -1.113225\n-1.392527 6.335082 -2.428289\n0.119284 0.384136 10.362640\nSr Ca Sn P O\n2 2 2 4 16\ndirect\n0.263837 0.788683 0.045252 Sr\n0.736163 0.211317 0.954748 Sr\n0.034861 0.421779 0.666369 Ca\n0.965139 0.578221 0.333631 Ca\n0.634164 0.836253 0.591272 Sn\n0.365836 0.163747 0.408728 Sn\n0.356763 0.398293 0.203411 P\n0.643237 0.601707 0.796589 P\n0.816731 0.026310 0.274179 P\n0.183269 0.973690 0.725821 P\n0.861877 0.546458 0.882547 O\n0.596975 0.452605 0.163827 O\n0.693154 0.835462 0.810900 O\n0.977656 0.102621 0.702148 O\n0.403025 0.547395 0.836173 O\n0.088493 0.746655 0.614557 O\n0.911507 0.253345 0.385443 O\n0.239128 0.980891 0.877237 O\n0.306846 0.164538 0.189100 O\n0.760872 0.019109 0.122763 O\n0.138123 0.453542 0.117453 O\n0.365657 0.516394 0.360936 O\n0.634343 0.483606 0.639064 O\n0.585003 0.925076 0.305798 O\n0.022344 0.897379 0.297852 O\n0.414997 0.074924 0.694202 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Sn",
"P",
"O"
],
"chemical_system": "Ca-O-P-Sn-Sr",
"density": 3.8549315791236394,
"density_atomic": 0.06916322379466588,
"volume": 375.9223265414822,
"volume_molar": 8.70714294330573,
"formula_full": "Sr2 Ca2 Sn2 P4 O16",
"formula_reduced": "SrCaSn(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -192.5869939,
"energy_per_atom": -7.407192073076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -181.5949939,
"band_gap": 3.4879999999999995,
"is_gap_direct": false,
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"total_magnetization": 0.002094,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.322000Z",
"spacegroup": 2
},
{
"id": "mp-1379859",
"created_at": "2022-09-04T14:41:06.619002Z",
"structure_string": "Sr2 Ca2 Fe2 P4 O16\n1.0\n5.730339 0.000000 0.000000\n-1.003286 6.891831 0.000000\n-1.909422 -3.483934 8.714874\nSr Ca Fe P O\n2 2 2 4 16\ndirect\n0.209256 0.748248 0.059951 Sr\n0.790744 0.251752 0.940049 Sr\n0.346581 0.756404 0.662773 Ca\n0.653419 0.243596 0.337227 Ca\n0.076644 0.289549 0.557347 Fe\n0.923356 0.710451 0.442653 Fe\n0.163429 0.192021 0.222822 P\n0.836571 0.807979 0.777178 P\n0.543921 0.735802 0.298175 P\n0.456079 0.264198 0.701825 P\n0.971061 0.683079 0.878427 O\n0.449503 0.290689 0.162778 O\n0.888924 0.038034 0.763692 O\n0.266020 0.406432 0.689921 O\n0.550497 0.709311 0.837222 O\n0.425614 0.135938 0.597766 O\n0.574386 0.864062 0.402234 O\n0.392776 0.127739 0.870183 O\n0.111076 0.961966 0.236308 O\n0.607224 0.872261 0.129817 O\n0.028939 0.316921 0.121573 O\n0.033074 0.200703 0.385444 O\n0.966926 0.799297 0.614556 O\n0.266932 0.595230 0.367029 O\n0.733980 0.593568 0.310079 O\n0.733068 0.404770 0.632971 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"P",
"O"
],
"chemical_system": "Ca-Fe-O-P-Sr",
"density": 3.603935854792603,
"density_atomic": 0.07554353461604832,
"volume": 344.17240511905584,
"volume_molar": 7.971748728210382,
"formula_full": "Sr2 Ca2 Fe2 P4 O16",
"formula_reduced": "SrCaFe(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -118.70624195,
"energy_per_atom": -4.565624690384616,
"energy_above_hull": null,
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"band_gap": 0.0149000000000003,
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"is_magnetic": false,
"total_magnetization": 3.36e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.985000Z",
"spacegroup": 2
},
{
"id": "mp-1200592",
"created_at": "2022-09-04T14:40:43.313241Z",
"structure_string": "Cs4 Th4 Mo8 Cl4 O32\n1.0\n10.191819 0.000000 0.000000\n0.000000 9.817978 0.000000\n0.000000 1.061822 10.293966\nCs Th Mo Cl O\n4 4 8 4 32\ndirect\n0.276287 0.994302 0.517422 Cs\n0.776287 0.505698 0.482578 Cs\n0.723713 0.005698 0.482578 Cs\n0.223713 0.494302 0.517422 Cs\n0.465539 0.696257 0.168516 Th\n0.965539 0.803743 0.831484 Th\n0.534461 0.303743 0.831484 Th\n0.034461 0.196257 0.168516 Th\n0.777299 0.504492 0.082421 Mo\n0.277299 0.995508 0.917579 Mo\n0.222701 0.495508 0.917579 Mo\n0.722701 0.004492 0.082421 Mo\n0.090918 0.789566 0.206947 Mo\n0.590918 0.710434 0.793053 Mo\n0.909082 0.210434 0.793053 Mo\n0.409082 0.289566 0.206947 Mo\n0.004844 0.772120 0.564110 Cl\n0.504844 0.727880 0.435890 Cl\n0.995156 0.227880 0.435890 Cl\n0.495156 0.272120 0.564110 Cl\n0.329762 0.595138 0.007267 O\n0.829762 0.904862 0.992733 O\n0.670238 0.404862 0.992733 O\n0.170238 0.095138 0.007267 O\n0.370089 0.883803 0.032773 O\n0.870089 0.616197 0.967227 O\n0.629911 0.116197 0.967227 O\n0.129911 0.383803 0.032773 O\n0.085388 0.798145 0.032123 O\n0.585388 0.701855 0.967877 O\n0.914612 0.201855 0.967877 O\n0.414612 0.298145 0.032123 O\n0.612490 0.889960 0.174964 O\n0.112490 0.610040 0.825036 O\n0.387510 0.110040 0.825036 O\n0.887510 0.389960 0.174964 O\n0.680511 0.587862 0.198110 O\n0.180511 0.912138 0.801890 O\n0.319489 0.412138 0.801890 O\n0.819489 0.087862 0.198110 O\n0.071094 0.962536 0.253812 O\n0.571094 0.537464 0.746188 O\n0.928906 0.037464 0.746188 O\n0.428906 0.462536 0.253812 O\n0.249677 0.719374 0.261889 O\n0.749677 0.780626 0.738111 O\n0.750323 0.280626 0.738111 O\n0.250323 0.219374 0.261889 O\n0.466396 0.820291 0.731164 O\n0.966396 0.679709 0.268836 O\n0.533604 0.179709 0.268836 O\n0.033604 0.320291 0.731164 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Cs",
"Th",
"Mo",
"Cl",
"O"
],
"chemical_system": "Cl-Cs-Mo-O-Th",
"density": 4.644606878027654,
"density_atomic": 0.05048319783279897,
"volume": 1030.0456831642223,
"volume_molar": 11.929000179317901,
"formula_full": "Cs4 Th4 Mo8 Cl4 O32",
"formula_reduced": "CsThMo2ClO8",
"formula_anonymous": "ABCD2E8",
"energy": -420.06764146,
"energy_per_atom": -8.078223874230769,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -370.01164146,
"band_gap": 3.2972,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.738000Z",
"spacegroup": 14
},
{
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"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013593,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.414000Z",
"spacegroup": 73
}
]
}