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{
"id": "mp-746676",
"created_at": "2022-09-04T14:45:54.606296Z",
"structure_string": "Cs4 Mn4 H96 S8 O80\n1.0\n12.484571 0.000000 0.000000\n0.000000 12.484571 0.000000\n0.000000 0.000000 12.484571\nCs Mn H S O\n4 4 96 8 80\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.222139 0.509081 0.231475 H\n0.777861 0.009081 0.268525 H\n0.277861 0.490919 0.731475 H\n0.722139 0.990919 0.768525 H\n0.231475 0.222139 0.509081 H\n0.268525 0.777861 0.009081 H\n0.731475 0.277861 0.490919 H\n0.768525 0.722139 0.990919 H\n0.509081 0.231475 0.222139 H\n0.009081 0.268525 0.777861 H\n0.490919 0.731475 0.277861 H\n0.990919 0.768525 0.722139 H\n0.777861 0.490919 0.768525 H\n0.222139 0.990919 0.731475 H\n0.722139 0.509081 0.268525 H\n0.277861 0.009081 0.231475 H\n0.768525 0.777861 0.490919 H\n0.731475 0.222139 0.990919 H\n0.268525 0.722139 0.509081 H\n0.231475 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O\n0.788537 0.841232 0.447429 O\n0.711463 0.158768 0.947429 O\n0.288537 0.658768 0.552571 O\n0.211463 0.341232 0.052571 O\n0.447429 0.788537 0.841232 O\n0.947429 0.711463 0.158768 O\n0.552571 0.288537 0.658768 O\n0.052571 0.211463 0.341232 O\n0.500485 0.661088 0.997690 O\n0.499515 0.161088 0.502310 O\n0.999515 0.338912 0.497690 O\n0.000485 0.838912 0.002310 O\n0.997690 0.500485 0.661088 O\n0.502310 0.499515 0.161088 O\n0.497690 0.999515 0.338912 O\n0.002310 0.000485 0.838912 O\n0.661088 0.997690 0.500485 O\n0.161088 0.502310 0.499515 O\n0.338912 0.497690 0.999515 O\n0.838912 0.002310 0.000485 O\n0.499515 0.338912 0.002310 O\n0.500485 0.838912 0.497690 O\n0.000485 0.661088 0.502310 O\n0.999515 0.161088 0.997690 O\n0.002310 0.499515 0.338912 O\n0.497690 0.500485 0.838912 O\n0.502310 0.000485 0.661088 O\n0.997690 0.999515 0.161088 O\n0.338912 0.002310 0.499515 O\n0.838912 0.497690 0.500485 O\n0.661088 0.502310 0.000485 O\n0.161088 0.997690 0.999515 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Cs",
"Mn",
"H",
"S",
"O"
],
"chemical_system": "Cs-H-Mn-O-S",
"density": 2.0349102760234246,
"density_atomic": 0.0986689162558325,
"volume": 1945.9015796036022,
"volume_molar": 6.1033818841037695,
"formula_full": "Cs4 Mn4 H96 S8 O80",
"formula_reduced": "CsMnH24(SO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1073.80006423,
"energy_per_atom": -5.592708667864584,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -1012.16806423,
"band_gap": 0.0156,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9963402,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.550000Z",
"spacegroup": 205
},
{
"id": "mp-1195142",
"created_at": "2022-09-04T14:47:45.831920Z",
"structure_string": "Cs16 Er8 Si48 O112 F8\n1.0\n0.000000 -0.000000 -14.684640\n-8.768869 -12.521697 -0.000000\n-8.768869 12.521697 0.000000\nCs Er Si O F\n16 8 48 112 8\ndirect\n0.980404 0.093738 0.906262 Cs\n0.019596 0.906262 0.093738 Cs\n0.480404 0.406262 0.593738 Cs\n0.519596 0.593738 0.406262 Cs\n0.997793 0.613414 0.386586 Cs\n0.002207 0.386586 0.613414 Cs\n0.497793 0.886586 0.113414 Cs\n0.502207 0.113414 0.886586 Cs\n0.988558 0.895199 0.602098 Cs\n0.011442 0.602098 0.895199 Cs\n0.488558 0.102098 0.395199 Cs\n0.511442 0.395199 0.102098 Cs\n0.011442 0.104801 0.397902 Cs\n0.988558 0.397902 0.104801 Cs\n0.511442 0.897902 0.604801 Cs\n0.488558 0.604801 0.897902 Cs\n0.748293 0.749791 0.499654 Er\n0.251707 0.499654 0.749791 Er\n0.248293 0.999654 0.249791 Er\n0.751707 0.249791 0.999654 Er\n0.251707 0.250209 0.500346 Er\n0.748293 0.500346 0.250209 Er\n0.751707 0.000346 0.750209 Er\n0.248293 0.750209 0.000346 Er\n0.102434 0.630599 0.655536 Si\n0.897566 0.655536 0.630599 Si\n0.602434 0.155536 0.130599 Si\n0.397566 0.130599 0.155536 Si\n0.897566 0.369401 0.344464 Si\n0.102434 0.344464 0.369401 Si\n0.397566 0.844464 0.869401 Si\n0.602434 0.869401 0.844464 Si\n0.248627 0.839968 0.479534 Si\n0.751373 0.479534 0.839968 Si\n0.748627 0.979534 0.339968 Si\n0.251373 0.339968 0.979534 Si\n0.751373 0.160032 0.520466 Si\n0.248627 0.520466 0.160032 Si\n0.251373 0.020466 0.660032 Si\n0.748627 0.660032 0.020466 Si\n0.393642 0.673689 0.681263 Si\n0.606358 0.681263 0.673689 Si\n0.893642 0.181263 0.173689 Si\n0.106358 0.173689 0.181263 Si\n0.606358 0.326311 0.318737 Si\n0.393642 0.318737 0.326311 Si\n0.106358 0.818737 0.826311 Si\n0.893642 0.826311 0.818737 Si\n0.894070 0.836328 0.342055 Si\n0.105930 0.342055 0.836328 Si\n0.394070 0.842055 0.336328 Si\n0.605930 0.336328 0.842055 Si\n0.105930 0.163672 0.657945 Si\n0.894070 0.657945 0.163672 Si\n0.605930 0.157945 0.663672 Si\n0.394070 0.663672 0.157945 Si\n0.104665 0.851482 0.327455 Si\n0.895335 0.327455 0.851482 Si\n0.604665 0.827455 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F\n0.758709 0.105331 0.894669 F\n",
"nsites": 192,
"nelements": 5,
"elements": [
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"Er",
"Si",
"O",
"F"
],
"chemical_system": "Cs-Er-F-O-Si",
"density": 3.4791740682698378,
"density_atomic": 0.05953894793805902,
"volume": 3224.779856703985,
"volume_molar": 10.11462407139793,
"formula_full": "Cs16 Er8 Si48 O112 F8",
"formula_reduced": "Cs2ErSi6O14F",
"formula_anonymous": "ABC2D6E14",
"energy": -1514.9217731800002,
"energy_per_atom": -7.890217568645834,
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"energy_uncorrected": -1434.28177318,
"band_gap": 4.7321,
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"updated_at": "2021-11-28T01:38:22.636000Z",
"spacegroup": 64
},
{
"id": "mp-728422",
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},
{
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H\n0.896495 0.307881 0.451377 H\n0.603505 0.307881 0.951377 H\n0.103505 0.692119 0.548623 H\n0.459149 0.834930 0.077621 H\n0.959149 0.165070 0.422379 H\n0.540851 0.165070 0.922379 H\n0.040851 0.834930 0.577621 H\n0.582907 0.730217 0.047276 H\n0.082907 0.269784 0.452724 H\n0.417093 0.269784 0.952724 H\n0.917093 0.730217 0.547276 H\n0.633060 0.474396 0.156447 H\n0.133060 0.525604 0.343553 H\n0.366940 0.525604 0.843553 H\n0.866940 0.474396 0.656447 H\n0.576757 0.461196 0.089407 H\n0.076757 0.538804 0.410593 H\n0.423243 0.538804 0.910593 H\n0.923243 0.461196 0.589407 H\n0.726367 0.557814 0.107348 H\n0.226367 0.442186 0.392652 H\n0.273633 0.442186 0.892652 H\n0.773633 0.557814 0.607348 H\n0.851524 0.146951 0.028083 H\n0.351524 0.853049 0.471917 H\n0.148476 0.853049 0.971917 H\n0.648476 0.146951 0.528083 H\n0.875760 0.017902 0.071951 H\n0.375760 0.982098 0.428049 H\n0.124240 0.982098 0.928049 H\n0.624240 0.017902 0.571951 H\n0.178524 0.766218 0.187090 Pt\n0.678524 0.233782 0.312910 Pt\n0.821476 0.233782 0.812910 Pt\n0.321476 0.766218 0.687090 Pt\n0.180096 0.481465 0.120014 Pt\n0.680096 0.518535 0.379986 Pt\n0.819904 0.518535 0.879986 Pt\n0.319904 0.481465 0.620014 Pt\n0.263261 0.934046 0.163704 C\n0.763261 0.065954 0.336296 C\n0.736739 0.065954 0.836296 C\n0.236739 0.934046 0.663704 C\n0.268533 0.791972 0.260296 C\n0.768533 0.208028 0.239704 C\n0.731467 0.208028 0.739704 C\n0.231467 0.791972 0.760296 C\n0.013853 0.875101 0.215354 C\n0.513853 0.124899 0.284646 C\n0.986147 0.124899 0.784646 C\n0.486147 0.875101 0.715354 C\n0.269212 0.440003 0.047615 C\n0.769212 0.559997 0.452385 C\n0.730788 0.559997 0.952385 C\n0.230788 0.440003 0.547615 C\n0.016213 0.366683 0.095382 C\n0.516213 0.633317 0.404618 C\n0.983787 0.633317 0.904618 C\n0.483787 0.366683 0.595382 C\n0.275265 0.323348 0.149135 C\n0.775265 0.676652 0.350865 C\n0.724735 0.676652 0.850865 C\n0.224735 0.323348 0.649135 C\n0.613292 0.756043 0.173965 C\n0.113292 0.243957 0.326035 C\n0.386708 0.243957 0.826035 C\n0.886708 0.756043 0.673965 C\n0.484499 0.736074 0.070384 C\n0.984499 0.263926 0.429616 C\n0.515501 0.263926 0.929616 C\n0.015501 0.736074 0.570384 C\n0.621015 0.524058 0.119579 C\n0.121015 0.475942 0.380421 C\n0.378985 0.475942 0.880421 C\n0.878985 0.524058 0.619579 C\n0.803506 0.063785 0.044874 C\n0.303506 0.936215 0.455126 C\n0.196494 0.936215 0.955126 C\n0.696494 0.063785 0.544874 C\n0.055892 0.709967 0.086848 I\n0.555892 0.290033 0.413152 I\n0.944108 0.290033 0.913152 I\n0.444108 0.709967 0.586848 I\n0.054152 0.538788 0.218773 I\n0.554152 0.461212 0.281227 I\n0.945848 0.461212 0.781227 I\n0.445848 0.538788 0.718773 I\n0.350546 0.621256 0.156373 N\n0.850546 0.378744 0.343627 N\n0.649454 0.378744 0.843627 N\n0.149454 0.621256 0.656373 N\n0.648365 0.110428 0.080235 Cl\n0.148365 0.889572 0.419765 Cl\n0.351635 0.889572 0.919765 Cl\n0.851635 0.110428 0.580235 Cl\n0.764772 0.956782 0.992762 Cl\n0.264772 0.043218 0.507238 Cl\n0.235228 0.043218 0.007238 Cl\n0.735228 0.956782 0.492762 Cl\n",
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"elements": [
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],
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"density": 2.3546584026874933,
"density_atomic": 0.07477890751518702,
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"volume_molar": 8.053261220454377,
"formula_full": "P4 H120 Pt8 C40 I8 N4 Cl8",
"formula_reduced": "PH30Pt2C10I2NCl2",
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"energy": -945.1811690000002,
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"updated_at": "2021-11-28T01:34:35.063000Z",
"spacegroup": 14
},
{
"id": "mp-707209",
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