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{
"id": "mp-631488",
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{
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"structure_string": "Ba4 La4 I20\n1.0\n14.557636 0.000000 0.000000\n0.000000 8.206818 0.000000\n0.000000 1.054534 11.179140\nBa La I\n4 4 20\ndirect\n0.042390 0.050027 0.815430 Ba\n0.377605 0.414391 0.622175 Ba\n0.877606 0.585609 0.377825 Ba\n0.542390 0.949973 0.184570 Ba\n0.614820 0.969233 0.617629 La\n0.230817 0.514599 0.117135 La\n0.730817 0.485401 0.882865 La\n0.114820 0.030767 0.382371 La\n0.757247 0.949534 0.406343 I\n0.503612 0.135849 0.820632 I\n0.290561 0.139501 0.216404 I\n0.516486 0.220235 0.422158 I\n0.224782 0.330625 0.872896 I\n0.008844 0.274683 0.544792 I\n0.722122 0.189371 0.073999 I\n0.731597 0.346101 0.623010 I\n0.037468 0.349834 0.206421 I\n0.940147 0.425482 0.876204 I\n0.440147 0.574518 0.123796 I\n0.537468 0.650166 0.793579 I\n0.231597 0.653899 0.376990 I\n0.222122 0.810629 0.926001 I\n0.508844 0.725317 0.455208 I\n0.724782 0.669375 0.127104 I\n0.016486 0.779765 0.577842 I\n0.790561 0.860499 0.783596 I\n0.003612 0.864151 0.179368 I\n0.257247 0.050466 0.593657 I\n",
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"formula_full": "Ba4 La4 I20",
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"spacegroup": 4
},
{
"id": "mp-1111362",
"created_at": "2022-09-04T14:44:22.352868Z",
"structure_string": "Li2 Mn1 Ag1 F6\n1.0\n6.015530 0.000000 0.000000\n3.007765 5.209602 0.000000\n3.007765 1.736534 4.911660\nLi Mn Ag F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Ag\n0.229244 0.770756 0.229244 F\n0.770756 0.770756 0.229244 F\n0.770756 0.229244 0.770756 F\n0.770756 0.229244 0.229244 F\n0.229244 0.770756 0.770756 F\n0.229244 0.229244 0.770756 F\n",
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"volume": 153.92414099300225,
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"formula_full": "Li2 Mn1 Ag1 F6",
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"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:36:29.687000Z",
"spacegroup": 225
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{
"id": "mp-756294",
"created_at": "2022-09-04T14:44:25.218109Z",
"structure_string": "Li4 Ti4 O10\n1.0\n3.089121 -7.906559 0.000000\n3.089121 7.906559 0.000000\n0.000000 0.000000 5.247143\nLi Ti O\n4 4 10\ndirect\n0.592873 0.703633 0.359407 Li\n0.703633 0.592873 0.859407 Li\n0.407127 0.296367 0.359407 Li\n0.296367 0.407127 0.859407 Li\n0.986464 0.700963 0.359741 Ti\n0.700963 0.986464 0.859741 Ti\n0.299037 0.013536 0.859741 Ti\n0.013536 0.299037 0.359741 Ti\n0.000000 0.500000 0.434500 O\n0.592369 0.725759 0.974809 O\n0.725759 0.592369 0.474809 O\n0.990569 0.241156 0.011407 O\n0.241156 0.990569 0.511407 O\n0.758844 0.009431 0.511407 O\n0.009431 0.758844 0.011407 O\n0.407631 0.274241 0.974809 O\n0.274241 0.407631 0.474809 O\n0.500000 0.000000 0.934500 O\n",
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"density": 2.4568116961218474,
"density_atomic": 0.07022587730786252,
"volume": 256.3157726188308,
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"formula_full": "Li4 Ti4 O10",
"formula_reduced": "Li2Ti2O5",
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"updated_at": "2021-11-28T01:36:37.027000Z",
"spacegroup": 37
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{
"id": "mp-1180932",
"created_at": "2022-09-04T14:44:21.537620Z",
"structure_string": "La4 Mn4 O12\n1.0\n4.137008 0.000000 0.000000\n0.000000 5.807498 0.000000\n0.000000 0.000000 12.904890\nLa Mn O\n4 4 12\ndirect\n0.601327 0.639296 0.250000 La\n0.398673 0.360704 0.750000 La\n0.101327 0.860704 0.750000 La\n0.898673 0.139296 0.250000 La\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.255317 0.244222 0.571067 O\n0.629663 0.015505 0.750000 O\n0.370337 0.984495 0.250000 O\n0.744683 0.755778 0.071067 O\n0.744683 0.755778 0.428933 O\n0.755317 0.255778 0.071067 O\n0.129663 0.484495 0.250000 O\n0.244683 0.744222 0.928933 O\n0.244683 0.744222 0.571067 O\n0.870337 0.515505 0.750000 O\n0.255317 0.244222 0.928933 O\n0.755317 0.255778 0.428933 O\n",
"nsites": 20,
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"chemical_system": "La-Mn-O",
"density": 5.180963898577695,
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"formula_full": "La4 Mn4 O12",
"formula_reduced": "LaMnO3",
"formula_anonymous": "ABC3",
"energy": -165.86259515,
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"spacegroup": 62
},
{
"id": "mp-762050",
"created_at": "2022-09-04T14:44:21.581473Z",
"structure_string": "Li4 Cu7 P6 O24\n1.0\n7.077647 5.346211 0.000000\n-7.077647 5.346211 0.000000\n0.000000 1.579550 6.102912\nLi Cu P O\n4 7 6 24\ndirect\n0.988471 0.988471 0.496781 Li\n0.634301 0.634301 0.587907 Li\n0.318780 0.537810 0.494891 Li\n0.537810 0.318780 0.494891 Li\n0.355425 0.995329 0.185737 Cu\n0.995329 0.355425 0.185737 Cu\n0.996031 0.996031 0.000734 Cu\n0.652795 0.341785 0.001815 Cu\n0.341785 0.652795 0.001815 Cu\n0.639551 0.998168 0.820442 Cu\n0.998168 0.639551 0.820442 Cu\n0.288973 0.905486 0.701280 P\n0.905486 0.288973 0.701280 P\n0.674966 0.674966 0.083535 P\n0.316392 0.316392 0.924486 P\n0.706381 0.081608 0.303317 P\n0.081608 0.706381 0.303317 P\n0.649832 0.960559 0.522632 O\n0.960559 0.649832 0.522632 O\n0.972304 0.386270 0.872701 O\n0.386270 0.972304 0.872701 O\n0.807786 0.807786 0.133882 O\n0.574991 0.746755 0.930558 O\n0.746755 0.574991 0.930558 O\n0.883043 0.102361 0.762019 O\n0.102361 0.883043 0.762019 O\n0.300429 0.732154 0.706322 O\n0.732154 0.300429 0.706322 O\n0.567819 0.567819 0.298073 O\n0.423034 0.423034 0.707075 O\n0.688560 0.251875 0.302616 O\n0.251875 0.688560 0.302616 O\n0.893755 0.111402 0.236567 O\n0.111402 0.893755 0.236567 O\n0.183179 0.183179 0.878147 O\n0.607610 0.014525 0.134481 O\n0.014525 0.607610 0.134481 O\n0.245114 0.421571 0.065896 O\n0.421571 0.245114 0.065896 O\n0.356680 0.027212 0.483818 O\n0.027212 0.356680 0.483818 O\n",
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"volume": 461.8512217681933,
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"formula_full": "Li4 Cu7 P6 O24",
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{
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"structure_string": "Cu1 Ge1 P1 Se1\n1.0\n6.467313 -1.953808 0.000000\n6.467313 1.953808 0.000000\n5.877058 0.000000 3.332221\nCu Ge P Se\n1 1 1 1\ndirect\n0.001840 0.001840 0.001840 Cu\n0.501993 0.501993 0.501993 Ge\n0.118829 0.118829 0.118829 P\n0.627339 0.627339 0.627339 Se\n",
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{
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"structure_string": "Pr2 Al1 Fe16\n1.0\n4.856662 -4.278047 0.000000\n4.856662 4.278047 0.000000\n1.088295 0.000000 6.380005\nPr Al Fe\n2 1 16\ndirect\n0.657369 0.657369 0.657369 Pr\n0.344803 0.344803 0.344803 Pr\n0.095047 0.095047 0.095047 Al\n0.714993 0.284818 0.000506 Fe\n0.000506 0.714993 0.284818 Fe\n0.284818 0.000506 0.714993 Fe\n0.000506 0.284818 0.714993 Fe\n0.714993 0.000506 0.284818 Fe\n0.284818 0.714993 0.000506 Fe\n0.999906 0.999906 0.500476 Fe\n0.500476 0.999906 0.999906 Fe\n0.999906 0.500476 0.999906 Fe\n0.341371 0.341371 0.845135 Fe\n0.845135 0.341371 0.341371 Fe\n0.341371 0.845135 0.341371 Fe\n0.658690 0.658690 0.155484 Fe\n0.155484 0.658690 0.658690 Fe\n0.658690 0.155484 0.658690 Fe\n0.901119 0.901119 0.901119 Fe\n",
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{
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"structure_string": "Zn4 Co2 W2 O12\n1.0\n2.607355 -2.672141 -3.703813\n2.652180 2.644915 3.692771\n-0.012986 -5.819390 7.929936\nZn Co W O\n4 2 2 12\ndirect\n0.614257 0.386511 0.826441 Zn\n0.114268 0.886510 0.326439 Zn\n0.383295 0.617545 0.134243 Zn\n0.883301 0.117554 0.634241 Zn\n0.258224 0.742592 0.758678 Co\n0.758230 0.242586 0.258678 Co\n0.007045 0.993939 0.005299 W\n0.507044 0.493940 0.505292 W\n0.268836 0.465785 0.644117 O\n0.768838 0.965777 0.144113 O\n0.766031 0.506904 0.396917 O\n0.266039 0.006894 0.896920 O\n0.994216 0.348668 0.897139 O\n0.494219 0.848666 0.397142 O\n0.652563 0.734140 0.897086 O\n0.152572 0.234130 0.397090 O\n0.356524 0.232375 0.144251 O\n0.856524 0.732376 0.644249 O\n0.035643 0.645159 0.144572 O\n0.535641 0.145157 0.644565 O\n",
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{
"id": "mp-976591",
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"structure_string": "Gd2 Mn6\n1.0\n2.965338 -5.136116 0.000000\n2.965338 5.136116 0.000000\n0.000000 0.000000 4.370683\nGd Mn\n2 6\ndirect\n0.333333 0.666667 0.750000 Gd\n0.666667 0.333333 0.250000 Gd\n0.137957 0.275914 0.250000 Mn\n0.724086 0.862043 0.250000 Mn\n0.137957 0.862043 0.250000 Mn\n0.862043 0.724086 0.750000 Mn\n0.275914 0.137957 0.750000 Mn\n0.862043 0.137957 0.750000 Mn\n",
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{
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"created_at": "2022-09-04T14:44:17.653618Z",
"structure_string": "K1 Pr1 Hf1 W1 O6\n1.0\n0.000000 -4.096154 -4.096154\n4.096154 0.000000 -4.096154\n4.096154 -4.096154 -0.000000\nK Pr Hf W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Pr\n-0.000000 0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 W\n0.749040 0.250960 0.250960 O\n0.250960 0.749040 0.749040 O\n0.749040 0.250960 0.749040 O\n0.250960 0.749040 0.250960 O\n0.749040 0.749040 0.250960 O\n0.250960 0.250960 0.749040 O\n",
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"formula_full": "K1 Pr1 Hf1 W1 O6",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.0186734,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.382000Z",
"spacegroup": 216
},
{
"id": "mp-865664",
"created_at": "2022-09-04T14:44:28.190238Z",
"structure_string": "Ti1 Re2 W1\n1.0\n0.000000 3.136240 3.136240\n3.136240 0.000000 3.136240\n3.136240 3.136240 0.000000\nTi Re W\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ti\n0.250000 0.250000 0.250000 Re\n0.750000 0.750000 0.750000 Re\n0.000000 0.000000 0.000000 W\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Re",
"W"
],
"chemical_system": "Re-Ti-W",
"density": 16.2597987409657,
"density_atomic": 0.06483389703798072,
"volume": 61.69612167006924,
"volume_molar": 9.28856822608108,
"formula_full": "Ti1 Re2 W1",
"formula_reduced": "TiRe2W",
"formula_anonymous": "ABC2",
"energy": -47.12082346,
"energy_per_atom": -11.780205865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.12082346,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000882,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.434000Z",
"spacegroup": 225
}
]
}