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{
"id": "mp-1219446",
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{
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"structure_string": "Li2 Al2 Si4 O13\n1.0\n5.034073 0.000000 0.000000\n0.111094 7.709041 0.000000\n0.076004 3.556197 7.922709\nLi Al Si O\n2 2 4 13\ndirect\n0.124307 0.119482 0.692827 Li\n0.630054 0.877886 0.288637 Li\n0.120581 0.071208 0.370383 Al\n0.631068 0.104895 0.883115 Al\n0.131737 0.914523 0.090853 Si\n0.177048 0.498296 0.097917 Si\n0.680028 0.515062 0.879253 Si\n0.622048 0.941131 0.609029 Si\n0.594276 0.714672 0.723969 O\n0.322754 0.028154 0.549039 O\n0.291225 0.039142 0.914573 O\n0.480755 0.474386 0.040069 O\n0.981154 0.536475 0.937989 O\n0.255464 0.955034 0.247115 O\n0.169212 0.686300 0.142810 O\n0.669252 0.347486 0.814335 O\n0.094554 0.315711 0.263108 O\n0.803660 0.970395 0.442791 O\n0.815159 0.972427 0.069001 O\n0.756836 0.048419 0.717253 O\n0.734228 0.587017 0.400734 O\n",
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"formula_full": "Li2 Al2 Si4 O13",
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},
{
"id": "mp-1147722",
"created_at": "2022-09-04T14:41:21.540320Z",
"structure_string": "Ca2 Cu1 S1 O2\n1.0\n-1.938462 1.938462 8.010780\n1.938462 -1.938462 8.010780\n1.938462 1.938462 -8.010780\nCa Cu S O\n2 1 1 2\ndirect\n0.316926 0.316926 0.000000 Ca\n0.683074 0.683074 0.000000 Ca\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 S\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
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"formula_full": "Ca2 Cu1 S1 O2",
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},
{
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"structure_string": "Sc1 Al1 Pt2\n1.0\n0.000000 3.199547 3.199547\n3.199547 0.000000 3.199547\n3.199547 3.199547 0.000000\nSc Al Pt\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Al\n0.250000 0.250000 0.250000 Pt\n0.750000 0.750000 0.750000 Pt\n",
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{
"id": "mp-1181395",
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"structure_string": "La8 S12 O64\n1.0\n7.297124 0.000000 0.000000\n0.000000 12.775180 0.000000\n0.000000 11.996578 14.205891\nLa S O\n8 12 64\ndirect\n0.870925 0.235074 0.081622 La\n0.629075 0.235074 0.581622 La\n0.129075 0.764926 0.918378 La\n0.370925 0.764926 0.418378 La\n0.087236 0.164949 0.313900 La\n0.412764 0.164949 0.813900 La\n0.912764 0.835051 0.686100 La\n0.587236 0.835051 0.186100 La\n0.623663 0.187012 0.948479 S\n0.876337 0.187012 0.448479 S\n0.376337 0.812988 0.051521 S\n0.123663 0.812988 0.551521 S\n0.816629 0.462741 0.099725 S\n0.683371 0.462741 0.599725 S\n0.183371 0.537259 0.900275 S\n0.316629 0.537259 0.400275 S\n0.877107 0.908608 0.304948 S\n0.622893 0.908608 0.804948 S\n0.122893 0.091392 0.695052 S\n0.377107 0.091392 0.195052 S\n0.710158 0.841568 0.361976 O\n0.789842 0.841568 0.861976 O\n0.289842 0.158432 0.638024 O\n0.210158 0.158432 0.138024 O\n0.853660 0.936976 0.212912 O\n0.646340 0.936976 0.712912 O\n0.146340 0.063024 0.787088 O\n0.353660 0.063024 0.287088 O\n0.897453 0.050416 0.275275 O\n0.602547 0.050416 0.775275 O\n0.102547 0.949584 0.724725 O\n0.397453 0.949584 0.224725 O\n0.043445 0.828689 0.354247 O\n0.456555 0.828689 0.854247 O\n0.956555 0.171311 0.645753 O\n0.543445 0.171311 0.145753 O\n0.422209 0.201297 0.933457 O\n0.077791 0.201297 0.433457 O\n0.577791 0.798703 0.066543 O\n0.922209 0.798703 0.566543 O\n0.709030 0.301583 0.937090 O\n0.790970 0.301583 0.437090 O\n0.290970 0.698417 0.062910 O\n0.209030 0.698417 0.562910 O\n0.669176 0.060479 0.047932 O\n0.830824 0.060479 0.547932 O\n0.330824 0.939521 0.952068 O\n0.169176 0.939521 0.452068 O\n0.697800 0.171445 0.880784 O\n0.802200 0.171445 0.380784 O\n0.302200 0.828555 0.119216 O\n0.197800 0.828555 0.619216 O\n0.935081 0.586970 0.046273 O\n0.564919 0.586970 0.546273 O\n0.064919 0.413030 0.953727 O\n0.435081 0.413030 0.453727 O\n0.947642 0.334679 0.161429 O\n0.552358 0.334679 0.661429 O\n0.052358 0.665321 0.838571 O\n0.447642 0.665321 0.338571 O\n0.686172 0.459367 0.158921 O\n0.813828 0.459367 0.658921 O\n0.313828 0.540633 0.841079 O\n0.186172 0.540633 0.341079 O\n0.736923 0.443642 0.034524 O\n0.763077 0.443642 0.534524 O\n0.263077 0.556358 0.965476 O\n0.236923 0.556358 0.465476 O\n0.314431 0.400568 0.195432 O\n0.185569 0.400568 0.695432 O\n0.685569 0.599432 0.804568 O\n0.814431 0.599432 0.304568 O\n0.058999 0.136998 0.979940 O\n0.441001 0.136998 0.479940 O\n0.941001 0.863002 0.020060 O\n0.558999 0.863002 0.520060 O\n0.215286 0.443662 0.225306 O\n0.284714 0.443662 0.725306 O\n0.784714 0.556338 0.774694 O\n0.715286 0.556338 0.274694 O\n0.433023 0.197456 0.395149 O\n0.066977 0.197456 0.895149 O\n0.566977 0.802544 0.604851 O\n0.933023 0.802544 0.104851 O\n",
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"elements": [
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],
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"volume": 1324.3026018985265,
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"formula_full": "La8 S12 O64",
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"energy": -550.55676006,
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{
"id": "mp-1074189",
"created_at": "2022-09-04T14:41:21.070583Z",
"structure_string": "Mg8 Si14\n1.0\n4.026183 0.000000 0.000000\n0.122499 6.901177 0.000000\n1.627639 1.406144 15.052990\nMg Si\n8 14\ndirect\n0.135045 0.354610 0.914043 Mg\n0.315664 0.815622 0.514922 Mg\n0.886078 0.685181 0.358443 Mg\n0.756586 0.966283 0.654334 Mg\n0.192125 0.946958 0.831020 Mg\n0.484473 0.274946 0.096094 Mg\n0.846671 0.145477 0.432367 Mg\n0.790262 0.492459 0.579618 Mg\n0.665292 0.746950 0.944668 Si\n0.638095 0.094966 0.938814 Si\n0.142548 0.628225 0.021386 Si\n0.967905 0.734472 0.163905 Si\n0.288555 0.188358 0.560189 Si\n0.346735 0.460918 0.450025 Si\n0.452722 0.916856 0.185658 Si\n0.703365 0.255130 0.790757 Si\n0.240867 0.668845 0.699688 Si\n0.918356 0.397021 0.221230 Si\n0.392167 0.974040 0.339728 Si\n0.701431 0.621211 0.798890 Si\n0.238548 0.306374 0.701167 Si\n0.389249 0.325127 0.306642 Si\n",
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{
"id": "mp-1217433",
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"structure_string": "Tb1 U1 Te4\n1.0\n-2.108212 3.052075 7.093578\n2.108212 -3.052075 7.093578\n2.108212 3.052075 -7.093578\nTb U Te\n1 1 4\ndirect\n0.138664 0.138664 0.000000 Tb\n0.862975 0.862975 0.000000 U\n0.705995 0.205995 0.500000 Te\n0.297567 0.797567 0.500000 Te\n0.749464 0.497400 0.252065 Te\n0.245335 0.497400 0.747935 Te\n",
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{
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"structure_string": "Mg1 Fe4 Si2 Sn7 O16\n1.0\n6.953197 -0.011827 0.050493\n-3.486842 6.020460 -0.044826\n0.058211 -0.024893 10.634596\nMg Fe Si Sn O\n1 4 2 7 16\ndirect\n0.251253 0.752426 0.035476 Mg\n0.501282 0.004680 0.500681 Fe\n0.008251 0.992533 0.001252 Fe\n0.995268 0.498322 0.500709 Fe\n0.498496 0.501028 0.505932 Fe\n0.342444 0.659984 0.261671 Si\n0.660123 0.337550 0.737621 Si\n0.156476 0.329159 0.804642 Sn\n0.997318 0.002107 0.500709 Sn\n0.150495 0.846363 0.786315 Sn\n0.670772 0.842285 0.804843 Sn\n0.328808 0.168625 0.206426 Sn\n0.844258 0.157714 0.195391 Sn\n0.832259 0.670862 0.206437 Sn\n0.464818 0.899317 0.186317 O\n0.469917 0.529520 0.215833 O\n0.322763 0.675817 0.865004 O\n0.528739 0.079443 0.786876 O\n0.102192 0.539895 0.187372 O\n0.845305 0.155846 0.397626 O\n0.919078 0.469179 0.785602 O\n0.151995 0.320484 0.599733 O\n0.529236 0.469423 0.782290 O\n0.661589 0.334080 0.580738 O\n0.843501 0.684212 0.405668 O\n0.674099 0.326348 0.191216 O\n0.314055 0.156509 0.405545 O\n0.334713 0.670462 0.414295 O\n0.160448 0.837539 0.590488 O\n0.680790 0.847546 0.600153 O\n",
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{
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"structure_string": "Li4 V10 O20\n1.0\n5.179512 -0.068397 0.314315\n1.841492 6.699062 7.116078\n-1.099762 -3.223993 7.660136\nLi V O\n4 10 20\ndirect\n0.730950 0.466538 0.928135 Li\n0.246029 0.974939 0.424444 Li\n0.769034 0.033430 0.571951 Li\n0.253787 0.525067 0.075543 Li\n0.249947 0.749945 0.250170 V\n0.750032 0.249977 0.750013 V\n0.778238 0.348518 0.337524 V\n0.289252 0.849790 0.833819 V\n0.721607 0.151077 0.162578 V\n0.211071 0.650488 0.666055 V\n0.264439 0.429768 0.467827 V\n0.768290 0.922500 0.967285 V\n0.235353 0.070349 0.032078 V\n0.731983 0.577371 0.532795 V\n0.012654 0.036784 0.825229 O\n0.518790 0.547729 0.327080 O\n0.487355 0.463285 0.674680 O\n0.981194 0.952287 0.172924 O\n0.923816 0.142729 0.361141 O\n0.413085 0.642304 0.865318 O\n0.576219 0.357088 0.138890 O\n0.086906 0.857842 0.634664 O\n0.949592 0.373544 0.579726 O\n0.461589 0.856216 0.070879 O\n0.550409 0.126460 0.920286 O\n0.038403 0.643862 0.429086 O\n0.931845 0.245146 0.973021 O\n0.456355 0.745333 0.476079 O\n0.568019 0.254888 0.526950 O\n0.043688 0.754710 0.023940 O\n0.049406 0.426927 0.264320 O\n0.563675 0.923837 0.759816 O\n0.450350 0.073016 0.235729 O\n0.936639 0.576257 0.740026 O\n",
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"formula_full": "Li4 V10 O20",
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{
"id": "mp-37919",
"created_at": "2022-09-04T14:41:23.378723Z",
"structure_string": "Y2 C2 Br2\n1.0\n4.575828 0.000000 0.000000\n0.000000 5.015189 0.000000\n0.000000 0.000000 5.385092\nY C Br\n2 2 2\ndirect\n0.000000 0.000000 0.123484 Y\n0.500000 0.500000 0.876516 Y\n0.000000 0.500000 0.048890 C\n0.500000 0.000000 0.951110 C\n0.000000 0.500000 0.474534 Br\n0.500000 0.000000 0.525466 Br\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Y",
"C",
"Br"
],
"chemical_system": "Br-C-Y",
"density": 4.859334058742397,
"density_atomic": 0.04855132955583041,
"volume": 123.58054979937157,
"volume_molar": 12.403657768166754,
"formula_full": "Y2 C2 Br2",
"formula_reduced": "YCBr",
"formula_anonymous": "ABC",
"energy": -36.19120638,
"energy_per_atom": -6.031867729999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.12320638,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015335,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.434000Z",
"spacegroup": 59
},
{
"id": "mp-849275",
"created_at": "2022-09-04T14:41:21.624495Z",
"structure_string": "Fe10 O9 F11\n1.0\n3.211458 -3.540530 0.000000\n3.211458 3.540530 0.000000\n0.000000 0.000000 15.417042\nFe O F\n10 9 11\ndirect\n0.994685 0.994685 0.698064 Fe\n0.000021 0.000021 0.899748 Fe\n0.000021 0.000021 0.100252 Fe\n0.994685 0.994685 0.301936 Fe\n0.023873 0.023873 0.500000 Fe\n0.499394 0.499394 0.802242 Fe\n0.499394 0.499394 0.197758 Fe\n0.500204 0.500204 0.000000 Fe\n0.488574 0.488574 0.393630 Fe\n0.488574 0.488574 0.606370 Fe\n0.293966 0.293966 0.703085 O\n0.299309 0.299309 0.900664 O\n0.299309 0.299309 0.099336 O\n0.293966 0.293966 0.296915 O\n0.327400 0.327400 0.500000 O\n0.697590 0.697590 0.700604 O\n0.700188 0.700188 0.900375 O\n0.700188 0.700188 0.099625 O\n0.697590 0.697590 0.299396 O\n0.805298 0.190040 0.800158 F\n0.807026 0.192806 0.000000 F\n0.805298 0.190040 0.199842 F\n0.798365 0.201657 0.395608 F\n0.798365 0.201657 0.604392 F\n0.710521 0.710521 0.500000 F\n0.190040 0.805298 0.800158 F\n0.190040 0.805298 0.199842 F\n0.192806 0.807026 0.000000 F\n0.201657 0.798365 0.604392 F\n0.201657 0.798365 0.395608 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.31687454624997,
"density_atomic": 0.08556963475652579,
"volume": 350.59165655387017,
"volume_molar": 7.037707683496608,
"formula_full": "Fe10 O9 F11",
"formula_reduced": "Fe10O9F11",
"formula_anonymous": "A9B10C11",
"energy": -212.18604577,
"energy_per_atom": -7.072868192333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.36104577,
"band_gap": 0.8964000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 49.0004069,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.367000Z",
"spacegroup": 38
},
{
"id": "mp-1185776",
"created_at": "2022-09-04T14:41:21.627261Z",
"structure_string": "Mg2 Ir2 O5\n1.0\n3.453390 0.000000 0.000000\n0.000000 3.453390 0.000000\n0.000000 0.000000 8.522629\nMg Ir O\n2 2 5\ndirect\n0.000000 0.000000 0.255694 Mg\n0.000000 0.000000 0.744306 Mg\n0.500000 0.500000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.000000 0.500000 0.137962 O\n0.000000 0.500000 0.862038 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.137962 O\n0.500000 0.000000 0.862038 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Mg",
"Ir",
"O"
],
"chemical_system": "Ir-Mg-O",
"density": 8.381781460307575,
"density_atomic": 0.08854777885564055,
"volume": 101.64004243034374,
"volume_molar": 6.80100713742114,
"formula_full": "Mg2 Ir2 O5",
"formula_reduced": "Mg2Ir2O5",
"formula_anonymous": "A2B2C5",
"energy": -57.15575491,
"energy_per_atom": -6.350639434444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.72075491,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2076775,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.153000Z",
"spacegroup": 123
}
]
}