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{
"id": "mp-1224860",
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{
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{
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{
"id": "mp-677177",
"created_at": "2022-09-04T14:39:25.397138Z",
"structure_string": "Rb1 Al6 H20 N5 F24\n1.0\n5.338354 0.000000 0.000000\n0.092754 5.378281 0.000000\n0.141428 0.420578 18.604216\nRb Al H N F\n1 6 20 5 24\ndirect\n0.608738 0.915918 0.170973 Rb\n0.776622 0.150878 0.663548 Al\n0.014784 0.013804 0.005616 Al\n0.086982 0.830296 0.328083 Al\n0.259998 0.642286 0.652805 Al\n0.506574 0.511727 0.999894 Al\n0.606667 0.337395 0.338322 Al\n0.886684 0.480395 0.823962 H\n0.427141 0.177432 0.884813 H\n0.070528 0.159111 0.479306 H\n0.286078 0.195171 0.760269 H\n0.598288 0.047608 0.821192 H\n0.651492 0.963956 0.904898 H\n0.168051 0.166542 0.780128 H\n0.442896 0.791876 0.743005 H\n0.379004 0.872991 0.868476 H\n0.485879 0.750074 0.415557 H\n0.092150 0.853545 0.411628 H\n0.974514 0.684451 0.523959 H\n0.680581 0.804113 0.524441 H\n0.726293 0.496034 0.510771 H\n0.780281 0.615317 0.590876 H\n0.524456 0.440615 0.152994 H\n0.143208 0.540281 0.193896 H\n0.885343 0.375221 0.200639 H\n0.111260 0.261502 0.147893 H\n0.145389 0.265488 0.238493 H\n0.998920 0.551409 0.864159 N\n0.218424 0.234979 0.507625 N\n0.507870 0.010696 0.870175 N\n0.789279 0.649287 0.536855 N\n0.077100 0.361651 0.194296 N\n0.528584 0.510537 0.908398 F\n0.317768 0.663954 0.758316 F\n0.017677 0.412867 0.660595 F\n0.512538 0.409814 0.658382 F\n0.765276 0.135536 0.572739 F\n0.658106 0.359142 0.426423 F\n0.983035 0.041090 0.915077 F\n0.359534 0.128741 0.315538 F\n0.765617 0.170360 0.756524 F\n0.839785 0.103551 0.310298 F\n0.022459 0.888339 0.669410 F\n0.133751 0.837890 0.234549 F\n0.524507 0.895719 0.674681 F\n0.042447 0.005073 0.100727 F\n0.282082 0.712512 0.563526 F\n0.748438 0.770577 0.014977 F\n0.585665 0.886998 0.426313 F\n0.263934 0.763339 0.001557 F\n0.368094 0.590368 0.331081 F\n0.848192 0.581179 0.314300 F\n0.582049 0.392169 0.211492 F\n0.453208 0.518397 0.101198 F\n0.751087 0.270832 0.020062 F\n0.264958 0.264300 0.004822 F\n",
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{
"id": "mp-1215706",
"created_at": "2022-09-04T14:39:25.400135Z",
"structure_string": "Zn1 Cu1 W2 O8\n1.0\n4.745246 0.000000 0.000000\n0.249135 5.004676 0.000000\n0.409184 0.148844 5.866715\nZn Cu W O\n1 1 2 8\ndirect\n0.489480 0.740098 0.321982 Zn\n0.499043 0.245769 0.659048 Cu\n0.997248 0.756455 0.829195 W\n0.003807 0.250907 0.170905 W\n0.786144 0.937397 0.111878 O\n0.220899 0.071512 0.882818 O\n0.265862 0.587885 0.627911 O\n0.735011 0.398922 0.385002 O\n0.218729 0.564760 0.105938 O\n0.789414 0.448068 0.908573 O\n0.744731 0.916422 0.639006 O\n0.249634 0.081803 0.357745 O\n",
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"formula_full": "Zn1 Cu1 W2 O8",
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{
"id": "mp-1112070",
"created_at": "2022-09-04T14:39:15.331422Z",
"structure_string": "K2 Ga1 Au1 Br6\n1.0\n0.000000 5.403109 5.403109\n5.403109 0.000000 5.403109\n5.403109 5.403109 0.000000\nK Ga Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Au\n0.757374 0.242626 0.242626 Br\n0.242626 0.242626 0.757374 Br\n0.242626 0.757374 0.757374 Br\n0.242626 0.757374 0.242626 Br\n0.757374 0.242626 0.757374 Br\n0.757374 0.757374 0.242626 Br\n",
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{
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"structure_string": "Ca10 Mn2 N8\n1.0\n7.996457 0.000000 0.000000\n0.000000 7.337575 0.000000\n0.000000 0.000000 5.832945\nCa Mn N\n10 2 8\ndirect\n0.555681 0.509997 0.241422 Ca\n0.944319 0.509997 0.241422 Ca\n0.555681 0.990003 0.241422 Ca\n0.944319 0.990003 0.241422 Ca\n0.444319 0.490003 0.758578 Ca\n0.055681 0.490003 0.758578 Ca\n0.444319 0.009997 0.758578 Ca\n0.055681 0.009997 0.758578 Ca\n0.750000 0.750000 0.679652 Ca\n0.250000 0.250000 0.320348 Ca\n0.750000 0.250000 0.681454 Mn\n0.250000 0.750000 0.318546 Mn\n0.750000 0.035747 0.869744 N\n0.750000 0.464253 0.869744 N\n0.250000 0.964253 0.130256 N\n0.250000 0.535747 0.130256 N\n0.464545 0.750000 0.492808 N\n0.035455 0.750000 0.492808 N\n0.535455 0.250000 0.507192 N\n0.964545 0.250000 0.507192 N\n",
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{
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"structure_string": "Pr4 Eu4 Cu4 S12\n1.0\n4.048559 0.000000 0.000000\n0.000000 8.093247 0.000000\n0.000000 0.000000 15.786399\nPr Eu Cu S\n4 4 4 12\ndirect\n0.250000 0.251328 0.959360 Pr\n0.250000 0.751328 0.540640 Pr\n0.750000 0.748672 0.040640 Pr\n0.750000 0.248672 0.459360 Pr\n0.250000 0.087614 0.216282 Eu\n0.250000 0.587614 0.283718 Eu\n0.750000 0.912386 0.783718 Eu\n0.750000 0.412386 0.716282 Eu\n0.250000 0.117250 0.633341 Cu\n0.250000 0.617250 0.866659 Cu\n0.750000 0.882750 0.366659 Cu\n0.750000 0.382750 0.133341 Cu\n0.250000 0.179847 0.779863 S\n0.250000 0.679847 0.720137 S\n0.750000 0.820153 0.220137 S\n0.750000 0.320153 0.279863 S\n0.250000 0.378999 0.568464 S\n0.250000 0.878999 0.931536 S\n0.750000 0.621001 0.431536 S\n0.750000 0.121001 0.068464 S\n0.250000 0.010012 0.402321 S\n0.250000 0.510012 0.097679 S\n0.750000 0.989988 0.597679 S\n0.750000 0.489988 0.902321 S\n",
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{
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"structure_string": "Fe10 H2 O16\n1.0\n2.981504 -5.164631 0.000000\n2.981504 5.164631 0.000000\n0.000000 0.000000 9.267797\nFe H O\n10 2 16\ndirect\n0.166690 0.833310 0.128960 Fe\n0.166985 0.333371 0.134574 Fe\n0.666629 0.833015 0.134574 Fe\n0.833310 0.166690 0.628960 Fe\n0.833015 0.666629 0.634574 Fe\n0.333371 0.166985 0.634574 Fe\n0.332690 0.667310 0.841173 Fe\n0.667310 0.332690 0.341173 Fe\n0.333221 0.666779 0.456045 Fe\n0.666779 0.333221 0.956045 Fe\n0.002552 0.997448 0.906632 H\n0.997448 0.002552 0.406632 H\n0.997859 0.002141 0.512996 O\n0.002141 0.997859 0.012996 O\n0.330946 0.669054 0.247297 O\n0.669054 0.330946 0.747297 O\n0.165688 0.834312 0.737694 O\n0.155809 0.327743 0.735211 O\n0.672257 0.844191 0.735211 O\n0.834312 0.165688 0.237694 O\n0.844191 0.672257 0.235211 O\n0.327743 0.155809 0.235211 O\n0.514686 0.485314 0.496378 O\n0.521557 0.031523 0.501477 O\n0.968477 0.478443 0.501477 O\n0.485314 0.514686 0.996378 O\n0.478443 0.968477 0.001477 O\n0.031523 0.521557 0.001477 O\n",
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{
"id": "mp-1216807",
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"structure_string": "Tm2 Mn3 Sb3 O14\n1.0\n3.661728 6.143563 0.000000\n-3.661728 6.143563 0.000000\n0.000000 4.032929 6.034175\nTm Mn Sb O\n2 3 3 14\ndirect\n0.500000 0.000000 0.000000 Tm\n0.000000 0.500000 0.000000 Tm\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.879041 0.879041 0.874850 O\n0.120959 0.120959 0.125150 O\n0.594435 0.594435 0.144421 O\n0.169933 0.169933 0.571272 O\n0.171864 0.570891 0.591907 O\n0.579719 0.169896 0.174451 O\n0.169896 0.579719 0.174451 O\n0.570891 0.171864 0.591907 O\n0.405565 0.405565 0.855579 O\n0.830067 0.830067 0.428728 O\n0.828136 0.429109 0.408093 O\n0.420281 0.830104 0.825549 O\n0.830104 0.420281 0.825549 O\n0.429109 0.828136 0.408093 O\n",
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"formula_full": "Tm2 Mn3 Sb3 O14",
"formula_reduced": "Tm2Mn3Sb3O14",
"formula_anonymous": "A2B3C3D14",
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"updated_at": "2021-11-28T01:34:35.851000Z",
"spacegroup": 12
},
{
"id": "mp-771047",
"created_at": "2022-09-04T14:39:15.596379Z",
"structure_string": "Mn4 I8 O24\n1.0\n5.460386 0.000000 0.000000\n0.000000 6.831790 0.000000\n0.000000 0.000000 14.965346\nMn I O\n4 8 24\ndirect\n0.750000 0.145079 0.000000 Mn\n0.250000 0.854921 0.000000 Mn\n0.250000 0.354921 0.500000 Mn\n0.750000 0.645079 0.500000 Mn\n0.248232 0.287197 0.151624 I\n0.748232 0.712803 0.151624 I\n0.748232 0.212803 0.348376 I\n0.248232 0.787197 0.348376 I\n0.751768 0.212803 0.651624 I\n0.251768 0.787197 0.651624 I\n0.251768 0.287197 0.848376 I\n0.751768 0.712803 0.848376 I\n0.410844 0.107232 0.078881 O\n0.910844 0.892768 0.078881 O\n0.971264 0.336992 0.083626 O\n0.471264 0.663008 0.083626 O\n0.627414 0.373633 0.262439 O\n0.127414 0.626367 0.262439 O\n0.127414 0.126367 0.237561 O\n0.627414 0.873633 0.237561 O\n0.471264 0.163008 0.416374 O\n0.971264 0.836992 0.416374 O\n0.910844 0.392768 0.421119 O\n0.410844 0.607232 0.421119 O\n0.589156 0.392768 0.578881 O\n0.089156 0.607232 0.578881 O\n0.028736 0.163008 0.583626 O\n0.528736 0.836992 0.583626 O\n0.372586 0.126367 0.762439 O\n0.872586 0.873633 0.762439 O\n0.872586 0.373633 0.737561 O\n0.372586 0.626367 0.737561 O\n0.528736 0.336992 0.916374 O\n0.028736 0.663008 0.916374 O\n0.089156 0.107232 0.921119 O\n0.589156 0.892768 0.921119 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"I",
"O"
],
"chemical_system": "I-Mn-O",
"density": 4.815531558393668,
"density_atomic": 0.06448487848665269,
"volume": 558.2704169544401,
"volume_molar": 9.338841758454246,
"formula_full": "Mn4 I8 O24",
"formula_reduced": "Mn(IO3)2",
"formula_anonymous": "AB2C6",
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"is_stable": null,
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"energy_uncorrected": -184.9065196,
"band_gap": 2.0822,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:41.695000Z",
"spacegroup": 60
},
{
"id": "mp-861955",
"created_at": "2022-09-04T14:39:25.334569Z",
"structure_string": "Li1 Pm2 Ge1\n1.0\n0.000000 3.647621 3.647621\n3.647621 0.000000 3.647621\n3.647621 3.647621 0.000000\nLi Pm Ge\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.500000 0.500000 0.500000 Ge\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Pm",
"Ge"
],
"chemical_system": "Ge-Li-Pm",
"density": 6.322656908394277,
"density_atomic": 0.04120983480503055,
"volume": 97.06420855420933,
"volume_molar": 14.613358166786117,
"formula_full": "Li1 Pm2 Ge1",
"formula_reduced": "LiPm2Ge",
"formula_anonymous": "ABC2",
"energy": -17.73996501,
"energy_per_atom": -4.4349912525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.73996501,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0049667,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.278000Z",
"spacegroup": 225
}
]
}