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{
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{
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{
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{
"id": "mp-849317",
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"structure_string": "Li8 V8 P12 O48\n1.0\n8.689558 0.000000 0.000000\n0.000000 8.570197 0.000000\n0.000000 8.559225 12.227261\nLi V P O\n8 8 12 48\ndirect\n0.921316 0.382590 0.697540 Li\n0.222701 0.027555 0.181359 Li\n0.722701 0.972445 0.318641 Li\n0.421316 0.617410 0.802460 Li\n0.578684 0.382590 0.197540 Li\n0.277299 0.027555 0.681359 Li\n0.777299 0.972445 0.818641 Li\n0.078684 0.617410 0.302460 Li\n0.967746 0.367031 0.887340 V\n0.467746 0.632969 0.612660 V\n0.038773 0.867250 0.387454 V\n0.538773 0.132750 0.112546 V\n0.461227 0.867250 0.887454 V\n0.961227 0.132750 0.612546 V\n0.532254 0.367031 0.387340 V\n0.032254 0.632969 0.112660 V\n0.748569 0.540440 0.494701 P\n0.616257 0.256273 0.850497 P\n0.896442 0.959653 0.144158 P\n0.116257 0.743727 0.649503 P\n0.396442 0.040347 0.355842 P\n0.248569 0.459560 0.005299 P\n0.751431 0.540440 0.994701 P\n0.603558 0.959653 0.644158 P\n0.883743 0.256273 0.350497 P\n0.103558 0.040347 0.855842 P\n0.383743 0.743727 0.149503 P\n0.251431 0.459560 0.505299 P\n0.132826 0.617435 0.431049 O\n0.102849 0.212005 0.865567 O\n0.325855 0.493234 0.587612 O\n0.407614 0.900357 0.170095 O\n0.631683 0.532680 0.574448 O\n0.581014 0.183427 0.968020 O\n0.790476 0.311835 0.823552 O\n0.018984 0.909246 0.233751 O\n0.737832 0.982410 0.181122 O\n0.825532 0.736699 0.427359 O\n0.945960 0.143465 0.036512 O\n0.510464 0.430848 0.772860 O\n0.010464 0.569152 0.727140 O\n0.445960 0.856535 0.463488 O\n0.325532 0.263301 0.072641 O\n0.237832 0.017590 0.318878 O\n0.290476 0.688165 0.676448 O\n0.081014 0.816573 0.531980 O\n0.518984 0.090754 0.266249 O\n0.131683 0.467320 0.925552 O\n0.825855 0.506766 0.912388 O\n0.602849 0.787995 0.634433 O\n0.907614 0.099643 0.329905 O\n0.632826 0.382565 0.068951 O\n0.367174 0.617435 0.931049 O\n0.092386 0.900357 0.670095 O\n0.397151 0.212005 0.365567 O\n0.174145 0.493234 0.087612 O\n0.868317 0.532680 0.074448 O\n0.481016 0.909246 0.733751 O\n0.918986 0.183427 0.468020 O\n0.709524 0.311835 0.323552 O\n0.762168 0.982410 0.681122 O\n0.674468 0.736699 0.927359 O\n0.554040 0.143465 0.536512 O\n0.989536 0.430848 0.272860 O\n0.489536 0.569152 0.227140 O\n0.054040 0.856535 0.963488 O\n0.174468 0.263301 0.572641 O\n0.262168 0.017590 0.818878 O\n0.981016 0.090754 0.766249 O\n0.209524 0.688165 0.176448 O\n0.418986 0.816573 0.031980 O\n0.368317 0.467320 0.425552 O\n0.592386 0.099643 0.829905 O\n0.674145 0.506766 0.412388 O\n0.897151 0.787995 0.134433 O\n0.867174 0.382565 0.568951 O\n",
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"formula_full": "Li8 V8 P12 O48",
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{
"id": "mp-1246889",
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"structure_string": "La1 Mg2 Mo3 S8\n1.0\n6.594260 0.008891 3.821914\n2.206425 6.214370 3.821984\n0.012577 0.008982 7.622052\nLa Mg Mo S\n1 2 3 8\ndirect\n0.499995 0.500016 0.499966 La\n0.876240 0.876230 0.876245 Mg\n0.123802 0.123797 0.123792 Mg\n0.500000 0.499993 0.999996 Mo\n0.999994 0.499996 0.500008 Mo\n0.500000 0.999994 0.500006 Mo\n0.738239 0.738250 0.738254 S\n0.239221 0.239238 0.728375 S\n0.239226 0.728368 0.239229 S\n0.728380 0.239230 0.239217 S\n0.760742 0.271642 0.760740 S\n0.271632 0.760745 0.760767 S\n0.261753 0.261734 0.261771 S\n0.760781 0.760760 0.271634 S\n",
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{
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{
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"id": "mp-1046636",
"created_at": "2022-09-04T14:46:27.784869Z",
"structure_string": "Mg8 Te6 W10 O36\n1.0\n5.319951 7.871976 0.000000\n-5.319951 7.871976 0.000000\n0.000000 0.278065 10.288483\nMg Te W O\n8 6 10 36\ndirect\n0.120397 0.462070 0.678712 Mg\n0.473848 0.496674 0.770272 Mg\n0.537930 0.879603 0.321288 Mg\n0.503326 0.526152 0.229728 Mg\n0.886462 0.083454 0.280374 Mg\n0.854450 0.729241 0.181818 Mg\n0.270759 0.145550 0.818182 Mg\n0.916546 0.113538 0.719626 Mg\n0.667117 0.175558 0.065993 Te\n0.196749 0.801686 0.747133 Te\n0.198314 0.803251 0.252867 Te\n0.556223 0.280776 0.556559 Te\n0.719224 0.443777 0.443441 Te\n0.824442 0.332883 0.934007 Te\n0.204551 0.478470 0.013658 W\n0.870296 0.810305 0.517217 W\n0.686600 0.650207 0.704936 W\n0.042659 0.290631 0.201895 W\n0.349793 0.313400 0.295064 W\n0.071206 0.928794 0.000000 W\n0.315286 0.684714 0.500000 W\n0.709369 0.957341 0.798105 W\n0.189695 0.129704 0.482783 W\n0.521530 0.795449 0.986342 W\n0.625218 0.853179 0.126391 O\n0.289598 0.515166 0.177791 O\n0.377983 0.463992 0.422372 O\n0.287763 0.925621 0.517646 O\n0.484834 0.710402 0.822209 O\n0.074379 0.712237 0.482354 O\n0.686726 0.157283 0.717277 O\n0.965948 0.879456 0.180272 O\n0.430131 0.728041 0.329281 O\n0.901052 0.607688 0.635159 O\n0.383859 0.446199 0.929978 O\n0.496383 0.003672 0.860797 O\n0.103286 0.088218 0.318477 O\n0.255013 0.274076 0.124049 O\n0.553801 0.616141 0.070022 O\n0.699096 0.439665 0.779592 O\n0.006743 0.165441 0.563523 O\n0.725924 0.744987 0.875951 O\n0.536008 0.622017 0.577628 O\n0.834559 0.993257 0.436477 O\n0.245607 0.233748 0.623124 O\n0.129155 0.332768 0.371368 O\n0.120544 0.034052 0.819728 O\n0.560335 0.300904 0.220408 O\n0.026864 0.151658 0.078043 O\n0.317908 0.898027 0.018642 O\n0.996328 0.503617 0.139203 O\n0.842717 0.313274 0.282723 O\n0.911782 0.896714 0.681523 O\n0.667232 0.870845 0.628632 O\n0.766252 0.754393 0.376876 O\n0.101973 0.682092 0.981358 O\n0.271959 0.569869 0.670719 O\n0.392312 0.098948 0.364841 O\n0.848342 0.973136 0.921957 O\n0.146821 0.374782 0.873609 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Mg",
"Te",
"W",
"O"
],
"chemical_system": "Mg-O-Te-W",
"density": 6.502424143283841,
"density_atomic": 0.06962713364580406,
"volume": 861.7330178378783,
"volume_molar": 8.649129218265491,
"formula_full": "Mg8 Te6 W10 O36",
"formula_reduced": "Mg4Te3W5O18",
"formula_anonymous": "A3B4C5D18",
"energy": -454.21247579,
"energy_per_atom": -7.570207929833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -385.10047579,
"band_gap": 0.5434000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.00055,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.830000Z",
"spacegroup": 5
},
{
"id": "mp-1069815",
"created_at": "2022-09-04T14:46:27.870294Z",
"structure_string": "In3 Pt2\n1.0\n2.314376 -4.008617 0.000000\n2.314376 4.008617 0.000000\n0.000000 0.000000 5.621947\nIn Pt\n3 2\ndirect\n0.000000 0.000000 0.000000 In\n0.666667 0.333333 0.351442 In\n0.333333 0.666667 0.648558 In\n0.666667 0.333333 0.840835 Pt\n0.333333 0.666667 0.159165 Pt\n",
"nsites": 5,
"nelements": 2,
"elements": [
"In",
"Pt"
],
"chemical_system": "In-Pt",
"density": 11.69412694437626,
"density_atomic": 0.047931915017981656,
"volume": 104.31463041116238,
"volume_molar": 12.56394775326793,
"formula_full": "In3 Pt2",
"formula_reduced": "In3Pt2",
"formula_anonymous": "A2B3",
"energy": -22.71609507,
"energy_per_atom": -4.543219014,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.71609507,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004289,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.284000Z",
"spacegroup": 164
}
]
}