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{
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"results": [
{
"id": "mp-1019360",
"created_at": "2022-09-04T14:41:52.896089Z",
"structure_string": "Th2 P2 Se2\n1.0\n4.078376 0.000000 0.000000\n0.000000 4.078376 0.000000\n0.000000 0.000000 8.443440\nTh P Se\n2 2 2\ndirect\n0.000000 0.500000 0.749795 Th\n0.500000 0.000000 0.250205 Th\n0.000000 0.000000 0.000000 P\n0.500000 0.500000 0.000000 P\n0.000000 0.500000 0.368085 Se\n0.500000 0.000000 0.631915 Se\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Th",
"P",
"Se"
],
"chemical_system": "P-Se-Th",
"density": 8.086777031860528,
"density_atomic": 0.042722563495973094,
"volume": 140.44101076859639,
"volume_molar": 14.09592558875272,
"formula_full": "Th2 P2 Se2",
"formula_reduced": "ThPSe",
"formula_anonymous": "ABC",
"energy": -42.13646421,
"energy_per_atom": -7.022744035,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -41.19246421,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.722000Z",
"spacegroup": 129
},
{
"id": "mp-1220783",
"created_at": "2022-09-04T14:41:52.914817Z",
"structure_string": "Na10 Sr2 Nb2 P8\n1.0\n8.103166 4.672398 0.000000\n-8.103166 4.672398 0.000000\n0.000000 0.007811 7.364443\nNa Sr Nb P\n10 2 2 8\ndirect\n0.534014 0.472117 0.613327 Na\n0.937627 0.471030 0.613295 Na\n0.472117 0.534014 0.113327 Na\n0.471030 0.937627 0.113295 Na\n0.138298 0.853254 0.784108 Na\n0.711559 0.849283 0.790083 Na\n0.146675 0.289249 0.779947 Na\n0.853254 0.138298 0.284108 Na\n0.289249 0.146675 0.279947 Na\n0.849283 0.711559 0.290083 Na\n0.532587 0.062405 0.608978 Sr\n0.062405 0.532587 0.108978 Sr\n0.332924 0.662402 0.500921 Nb\n0.662402 0.332924 0.000921 Nb\n0.808295 0.194156 0.896809 P\n0.383554 0.190612 0.893772 P\n0.810411 0.615646 0.901079 P\n0.194156 0.808295 0.396809 P\n0.615646 0.810411 0.401079 P\n0.190612 0.383554 0.393772 P\n0.333840 0.670061 0.827880 P\n0.670061 0.333840 0.327880 P\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Na",
"Sr",
"Nb",
"P"
],
"chemical_system": "Na-Nb-P-Sr",
"density": 2.497538955425454,
"density_atomic": 0.039451018045709274,
"volume": 557.6535433004558,
"volume_molar": 15.264855150309545,
"formula_full": "Na10 Sr2 Nb2 P8",
"formula_reduced": "Na5SrNbP4",
"formula_anonymous": "ABC4D5",
"energy": -93.31353924,
"energy_per_atom": -4.241524510909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.31353924,
"band_gap": 1.3189,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.78e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.355000Z",
"spacegroup": 9
},
{
"id": "mp-1180362",
"created_at": "2022-09-04T14:41:52.927675Z",
"structure_string": "Na2 Sr1 P4 O18\n1.0\n-3.332687 3.810307 7.388608\n3.332687 -3.810307 7.388608\n3.332687 3.810307 -7.388608\nNa Sr P O\n2 1 4 18\ndirect\n0.738023 0.593093 0.855071 Na\n0.261977 0.117048 0.855071 Na\n0.500000 0.524870 0.024870 Sr\n0.699367 0.041382 0.942640 P\n0.300633 0.243273 0.342015 P\n0.901258 0.243273 0.942640 P\n0.098742 0.041382 0.342015 P\n0.607314 0.806781 0.748719 O\n0.392686 0.141405 0.199467 O\n0.941938 0.141405 0.748719 O\n0.058062 0.806781 0.199467 O\n0.422480 0.432189 0.639905 O\n0.577520 0.217424 0.009708 O\n0.207716 0.217424 0.639905 O\n0.792284 0.432189 0.009708 O\n0.214113 0.047432 0.261545 O\n0.785887 0.047432 0.833320 O\n0.894617 0.117299 0.222682 O\n0.105383 0.328065 0.222682 O\n0.903595 0.646133 0.549728 O\n0.096405 0.646133 0.742539 O\n0.348276 0.615878 0.267602 O\n0.651724 0.919326 0.267602 O\n0.897350 0.550442 0.653092 O\n0.102650 0.755741 0.653092 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Na",
"Sr",
"P",
"O"
],
"chemical_system": "Na-O-P-Sr",
"density": 2.413536276594966,
"density_atomic": 0.06661359856222472,
"volume": 375.29874589566185,
"volume_molar": 9.040407499340592,
"formula_full": "Na2 Sr1 P4 O18",
"formula_reduced": "Na2Sr(P2O9)2",
"formula_anonymous": "AB2C4D18",
"energy": -149.53054521,
"energy_per_atom": -5.981221808400001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.63254521,
"band_gap": 0.5673999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0019579,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.682000Z",
"spacegroup": 44
},
{
"id": "mp-1211852",
"created_at": "2022-09-04T14:41:52.935759Z",
"structure_string": "Rb8 U8 Cr12 H48 O88\n1.0\n-10.426520 0.000000 3.391169\n-0.043917 0.000000 -14.325471\n0.000000 -15.205334 0.000000\nRb U Cr H O\n8 8 12 48 88\ndirect\n0.857872 0.621955 0.973389 Rb\n0.142128 0.378045 0.026611 Rb\n0.142128 0.878045 0.473389 Rb\n0.857872 0.121955 0.526611 Rb\n0.316837 0.661167 0.539869 Rb\n0.683163 0.338833 0.460131 Rb\n0.683163 0.838833 0.039869 Rb\n0.316837 0.161167 0.960131 Rb\n0.916737 0.969431 0.292174 U\n0.083263 0.030569 0.707826 U\n0.083263 0.530569 0.792174 U\n0.916737 0.469431 0.207826 U\n0.644741 0.695196 0.768672 U\n0.355259 0.304804 0.231328 U\n0.355259 0.804804 0.268672 U\n0.644741 0.195196 0.731328 U\n0.385247 0.963342 0.657393 Cr\n0.614753 0.036658 0.342607 Cr\n0.614753 0.536658 0.157393 Cr\n0.385247 0.463342 0.842607 Cr\n0.743359 0.967200 0.780365 Cr\n0.256641 0.032800 0.219635 Cr\n0.256641 0.532800 0.280365 Cr\n0.743359 0.467200 0.719635 Cr\n0.998598 0.756727 0.723425 Cr\n0.001402 0.243273 0.276575 Cr\n0.001402 0.743273 0.223425 Cr\n0.998598 0.256727 0.776575 Cr\n0.840536 0.706296 0.558479 H\n0.159464 0.293704 0.441521 H\n0.159464 0.793704 0.058479 H\n0.840536 0.206296 0.941521 H\n0.373421 0.956593 0.879898 H\n0.626579 0.043407 0.120102 H\n0.626579 0.543407 0.379898 H\n0.373421 0.456593 0.620102 H\n0.385086 0.717874 0.846324 H\n0.614914 0.282126 0.153676 H\n0.614914 0.782126 0.346324 H\n0.385086 0.217874 0.653676 H\n0.956356 0.924631 0.918006 H\n0.043644 0.075369 0.081994 H\n0.043644 0.575369 0.418006 H\n0.956356 0.424631 0.581994 H\n0.682922 0.886048 0.597980 H\n0.317078 0.113952 0.402020 H\n0.317078 0.613952 0.097980 H\n0.682922 0.386048 0.902020 H\n0.582836 0.905811 0.533959 H\n0.417164 0.094189 0.466041 H\n0.417164 0.594189 0.033959 H\n0.582836 0.405811 0.966041 H\n0.438674 0.941121 0.966090 H\n0.561326 0.058879 0.033910 H\n0.561326 0.558879 0.466090 H\n0.438674 0.441121 0.533910 H\n0.740228 0.871168 0.451817 H\n0.259772 0.128832 0.548183 H\n0.259772 0.628832 0.951817 H\n0.740228 0.371168 0.048183 H\n0.451386 0.815596 0.793147 H\n0.548614 0.184404 0.206853 H\n0.548614 0.684404 0.293147 H\n0.451386 0.315596 0.706853 H\n0.770183 0.638384 0.480715 H\n0.229817 0.361616 0.519285 H\n0.229817 0.861616 0.980715 H\n0.770183 0.138384 0.019285 H\n0.979534 0.632452 0.480472 H\n0.020466 0.367548 0.519528 H\n0.020466 0.867548 0.980472 H\n0.979534 0.132452 0.019528 H\n0.806462 0.790359 0.428964 H\n0.193538 0.209641 0.571036 H\n0.193538 0.709641 0.928964 H\n0.806462 0.290359 0.071036 H\n0.687353 0.858995 0.724787 O\n0.312647 0.141005 0.275213 O\n0.312647 0.641005 0.224787 O\n0.687353 0.358995 0.775213 O\n0.979124 0.982042 0.614191 O\n0.020876 0.017958 0.385809 O\n0.020876 0.517958 0.114191 O\n0.979124 0.482042 0.885809 O\n0.981092 0.825851 0.296921 O\n0.018908 0.174149 0.703079 O\n0.018908 0.674149 0.796921 O\n0.981092 0.325851 0.203079 O\n0.774398 0.841510 0.401039 O\n0.225602 0.158490 0.598961 O\n0.225602 0.658490 0.901039 O\n0.774398 0.341510 0.098961 O\n0.407865 0.893019 0.578056 O\n0.592135 0.106981 0.421944 O\n0.592135 0.606981 0.078056 O\n0.407865 0.393019 0.921944 O\n0.943993 0.888853 0.973592 O\n0.056007 0.111147 0.026408 O\n0.056007 0.611147 0.473592 O\n0.943993 0.388853 0.526408 O\n0.952627 0.629536 0.265118 O\n0.047373 0.370464 0.734882 O\n0.047373 0.870464 0.765118 O\n0.952627 0.129536 0.234882 O\n0.366018 0.960203 0.944234 O\n0.633982 0.039796 0.055766 O\n0.633982 0.539797 0.444234 O\n0.366018 0.460203 0.555766 O\n0.673651 0.908890 0.538010 O\n0.326349 0.091110 0.461990 O\n0.326349 0.591110 0.038010 O\n0.673651 0.408890 0.961990 O\n0.902019 0.994810 0.798760 O\n0.097981 0.005190 0.201240 O\n0.097981 0.505190 0.298760 O\n0.902019 0.494810 0.701240 O\n0.670113 0.958710 0.873146 O\n0.329887 0.041290 0.126854 O\n0.329887 0.541290 0.373146 O\n0.670113 0.458710 0.626854 O\n0.842658 0.727971 0.692598 O\n0.157342 0.272029 0.307402 O\n0.157342 0.772029 0.192598 O\n0.842658 0.227971 0.807402 O\n0.236813 0.976129 0.644571 O\n0.763187 0.023871 0.355429 O\n0.763187 0.523871 0.144571 O\n0.236813 0.476129 0.855429 O\n0.843563 0.697661 0.494426 O\n0.156437 0.302339 0.505574 O\n0.156437 0.802339 0.994426 O\n0.843563 0.197661 0.005574 O\n0.716285 0.555829 0.780670 O\n0.283715 0.444171 0.219330 O\n0.283715 0.944171 0.280670 O\n0.716285 0.055829 0.719330 O\n0.559815 0.656721 0.666001 O\n0.440185 0.343279 0.333999 O\n0.440185 0.843279 0.166001 O\n0.559815 0.156721 0.833999 O\n0.468170 0.758834 0.822321 O\n0.531830 0.241166 0.177679 O\n0.531830 0.741166 0.322321 O\n0.468170 0.258834 0.677679 O\n0.917311 0.745114 0.136632 O\n0.082689 0.254886 0.863368 O\n0.082689 0.754886 0.636632 O\n0.917311 0.245114 0.363368 O\n0.728685 0.736630 0.871539 O\n0.271315 0.263370 0.128461 O\n0.271315 0.763370 0.371539 O\n0.728685 0.236630 0.628461 O\n0.808562 0.918260 0.201935 O\n0.191438 0.081740 0.798065 O\n0.191438 0.581740 0.701935 O\n0.808562 0.418260 0.298065 O\n0.396864 0.914408 0.753461 O\n0.603136 0.085592 0.246539 O\n0.603136 0.585592 0.253461 O\n0.396864 0.414408 0.746539 O\n0.493930 0.575740 0.849622 O\n0.506070 0.424260 0.150378 O\n0.506070 0.924260 0.349622 O\n0.493930 0.075740 0.650378 O\n",
"nsites": 164,
"nelements": 5,
"elements": [
"Rb",
"U",
"Cr",
"H",
"O"
],
"chemical_system": "Cr-H-O-Rb-U",
"density": 3.409782032630288,
"density_atomic": 0.07213844539682425,
"volume": 2273.4063521587864,
"volume_molar": 8.348032352059965,
"formula_full": "Rb8 U8 Cr12 H48 O88",
"formula_reduced": "Rb2U2Cr3(H6O11)2",
"formula_anonymous": "A2B2C3D12E22",
"energy": -1128.04422255,
"energy_per_atom": -6.878318430182928,
"energy_above_hull": null,
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"energy_uncorrected": -1043.60022255,
"band_gap": 1.5791,
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"is_magnetic": false,
"total_magnetization": 0.0016626,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.894000Z",
"spacegroup": 14
},
{
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{
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}
]
}