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{
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{
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"structure_string": "K4 Sm4 S8 O36\n1.0\n8.801522 0.000000 0.000000\n0.000000 10.007120 0.000000\n0.000000 4.759984 9.184178\nK Sm S O\n4 4 8 36\ndirect\n0.303051 0.273248 0.698349 K\n0.696949 0.726752 0.301651 K\n0.803051 0.726752 0.801651 K\n0.196949 0.273248 0.198349 K\n0.358320 0.762201 0.973862 Sm\n0.641680 0.237799 0.026138 Sm\n0.858320 0.237799 0.526138 Sm\n0.141680 0.762201 0.473862 Sm\n0.126029 0.556990 0.320494 S\n0.873971 0.443010 0.679506 S\n0.626029 0.443010 0.179506 S\n0.373971 0.556990 0.820494 S\n0.185738 0.971928 0.620880 S\n0.814262 0.028072 0.379120 S\n0.685738 0.028072 0.879120 S\n0.314262 0.971928 0.120880 S\n0.052946 0.407326 0.371901 O\n0.947054 0.592674 0.628099 O\n0.552946 0.592674 0.128099 O\n0.447054 0.407326 0.871901 O\n0.409052 0.832374 0.172358 O\n0.590948 0.167626 0.827642 O\n0.909052 0.167626 0.327642 O\n0.090948 0.832374 0.672358 O\n0.014701 0.673899 0.307329 O\n0.985299 0.326101 0.692671 O\n0.514701 0.326101 0.192671 O\n0.485299 0.673899 0.807329 O\n0.197693 0.592867 0.176389 O\n0.802307 0.407133 0.823611 O\n0.697693 0.407133 0.323611 O\n0.302307 0.592867 0.676389 O\n0.307306 0.952235 0.726922 O\n0.692694 0.047765 0.273078 O\n0.807306 0.047765 0.773078 O\n0.192694 0.952235 0.226922 O\n0.593727 0.895578 0.900572 O\n0.406273 0.104422 0.099428 O\n0.093727 0.104422 0.599428 O\n0.906273 0.895578 0.400572 O\n0.084096 0.792969 0.961516 O\n0.915904 0.207031 0.038484 O\n0.584096 0.207031 0.538484 O\n0.415904 0.792969 0.461516 O\n0.749545 0.002814 0.023204 O\n0.250455 0.997186 0.976796 O\n0.249545 0.997186 0.476796 O\n0.750455 0.002814 0.523204 O\n0.244322 0.552716 0.426073 O\n0.755678 0.447284 0.573927 O\n0.744322 0.447284 0.073927 O\n0.255678 0.552716 0.926073 O\n",
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{
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{
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"structure_string": "Li4 V4 Si4 O16\n1.0\n4.784172 0.000003 -0.000131\n0.000005 6.224593 0.000572\n-0.000299 0.000928 10.310945\nLi V Si O\n4 4 4 16\ndirect\n0.020049 0.006035 0.213714 Li\n0.480011 0.006038 0.713697 Li\n0.519969 0.506207 0.286289 Li\n0.979988 0.506204 0.786294 Li\n0.499913 0.256464 0.000094 V\n0.000033 0.756667 0.499860 V\n0.999804 0.256577 0.500135 V\n0.500084 0.756430 0.999924 V\n0.081407 0.506700 0.087922 Si\n0.418593 0.506620 0.587957 Si\n0.581264 0.006709 0.412083 Si\n0.918694 0.006746 0.912049 Si\n0.239809 0.506583 0.940880 O\n0.260260 0.506557 0.440870 O\n0.739830 0.006561 0.559106 O\n0.760264 0.006482 0.059110 O\n0.236920 0.006678 0.419629 O\n0.263019 0.006581 0.919612 O\n0.737065 0.506564 0.080390 O\n0.762920 0.506644 0.580425 O\n0.222159 0.287063 0.148372 O\n0.222359 0.725953 0.148323 O\n0.277776 0.725957 0.648300 O\n0.277830 0.287140 0.648393 O\n0.722194 0.787178 0.351614 O\n0.722250 0.226146 0.351684 O\n0.777724 0.226101 0.851717 O\n0.777812 0.787219 0.851559 O\n",
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{
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{
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{
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{
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{
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"structure_string": "Ho4 Mo6 O24\n1.0\n7.436893 0.000000 0.000000\n0.000000 7.436893 0.000000\n0.000000 0.000000 10.682104\nHo Mo O\n4 6 24\ndirect\n0.187900 0.687900 0.737938 Ho\n0.812100 0.312100 0.737938 Ho\n0.687900 0.812100 0.262062 Ho\n0.312100 0.187900 0.262062 Ho\n0.207232 0.707232 0.356845 Mo\n0.792768 0.292768 0.356845 Mo\n0.707232 0.792768 0.643155 Mo\n0.292768 0.207232 0.643155 Mo\n0.000000 0.000000 0.000000 Mo\n0.500000 0.500000 0.000000 Mo\n0.006558 0.224430 0.298419 O\n0.993442 0.775570 0.298419 O\n0.224430 0.993442 0.701581 O\n0.493442 0.724430 0.701581 O\n0.775570 0.006558 0.701581 O\n0.506558 0.275570 0.701581 O\n0.275570 0.493442 0.298419 O\n0.724430 0.506558 0.298419 O\n0.189741 0.043373 0.098719 O\n0.810259 0.956627 0.098719 O\n0.043373 0.810259 0.901281 O\n0.310259 0.543373 0.901281 O\n0.956627 0.189741 0.901281 O\n0.689741 0.456627 0.901281 O\n0.456627 0.310259 0.098719 O\n0.543373 0.689741 0.098719 O\n0.625240 0.125240 0.309474 O\n0.374760 0.874760 0.309474 O\n0.125240 0.374760 0.690526 O\n0.874760 0.625240 0.690526 O\n0.195138 0.695138 0.523336 O\n0.804862 0.304862 0.523336 O\n0.695138 0.804862 0.476664 O\n0.304862 0.195138 0.476664 O\n",
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{
"id": "mp-1213442",
"created_at": "2022-09-04T14:43:37.064014Z",
"structure_string": "Cs2 In2 H4 Se4 O16\n1.0\n7.915047 5.022333 0.000000\n-7.915047 5.022333 0.000000\n0.000000 2.116340 6.547929\nCs In H Se O\n2 2 4 4 16\ndirect\n0.598029 0.401971 0.750000 Cs\n0.401971 0.598029 0.250000 Cs\n0.226444 0.773556 0.750000 In\n0.773556 0.226444 0.250000 In\n0.962893 0.065811 0.294583 H\n0.037107 0.934189 0.705417 H\n0.934189 0.037107 0.205417 H\n0.065811 0.962893 0.794583 H\n0.615208 0.904453 0.707019 Se\n0.384792 0.095547 0.292981 Se\n0.095547 0.384792 0.792981 Se\n0.904453 0.615208 0.207019 Se\n0.716257 0.882198 0.871247 O\n0.283743 0.117802 0.128753 O\n0.117802 0.283743 0.628753 O\n0.882198 0.716257 0.371247 O\n0.561312 0.770115 0.570406 O\n0.438688 0.229885 0.429594 O\n0.229885 0.438688 0.929594 O\n0.770115 0.561312 0.070406 O\n0.435447 0.891146 0.846482 O\n0.564553 0.108854 0.153518 O\n0.108854 0.564553 0.653518 O\n0.891146 0.435447 0.346482 O\n0.714580 0.101679 0.557466 O\n0.285420 0.898321 0.442534 O\n0.898321 0.285420 0.942534 O\n0.101679 0.714580 0.057466 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Cs",
"In",
"H",
"Se",
"O"
],
"chemical_system": "Cs-H-In-O-Se",
"density": 3.417204083126635,
"density_atomic": 0.053785482780652163,
"volume": 520.5865700637017,
"volume_molar": 11.196591438175766,
"formula_full": "Cs2 In2 H4 Se4 O16",
"formula_reduced": "CsInH2(SeO4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -148.24237696,
"energy_per_atom": -5.294370605714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.25037696,
"band_gap": 2.6489000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015922,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.980000Z",
"spacegroup": 15
},
{
"id": "mp-743659",
"created_at": "2022-09-04T14:43:37.066725Z",
"structure_string": "Sr3 La9 Mn11 Ni1 O36\n1.0\n5.578363 0.000000 0.000000\n-0.006741 9.584076 0.000000\n-0.001029 -0.018496 13.566957\nSr La Mn Ni O\n3 9 11 1 36\ndirect\n0.004935 0.831203 0.419514 Sr\n0.505760 0.335436 0.415713 Sr\n0.505722 0.002307 0.746676 Sr\n0.004654 0.167291 0.085483 La\n0.003803 0.497200 0.751907 La\n0.493426 0.996850 0.256189 La\n0.492575 0.666704 0.583624 La\n0.491202 0.332213 0.918937 La\n0.505140 0.666323 0.081560 La\n0.991745 0.503298 0.248911 La\n0.992466 0.167011 0.578704 La\n0.990358 0.834921 0.912620 La\n0.000419 0.167059 0.334054 Mn\n0.999039 0.834366 0.666408 Mn\n0.001980 0.832935 0.166397 Mn\n0.000176 0.499995 0.499519 Mn\n0.996998 0.166367 0.833066 Mn\n0.500541 0.333537 0.167223 Mn\n0.499764 0.666515 0.833381 Mn\n0.499565 0.000031 0.500132 Mn\n0.499712 0.999852 0.999809 Mn\n0.499354 0.666630 0.334264 Mn\n0.501361 0.332464 0.665987 Mn\n0.999401 0.500175 0.999967 Ni\n0.069628 0.669406 0.086797 O\n0.053459 0.331416 0.417697 O\n0.055543 0.998026 0.754447 O\n0.249695 0.386142 0.073714 O\n0.248012 0.062187 0.405784 O\n0.246506 0.719871 0.740057 O\n0.251160 0.771755 0.260110 O\n0.244233 0.441002 0.599642 O\n0.243566 0.108616 0.933012 O\n0.259177 0.221723 0.237196 O\n0.261850 0.556180 0.903779 O\n0.259940 0.890685 0.576942 O\n0.255636 0.941577 0.098445 O\n0.263549 0.601551 0.432021 O\n0.256943 0.275477 0.765740 O\n0.430113 0.501360 0.248141 O\n0.430136 0.166841 0.583914 O\n0.428926 0.830379 0.919948 O\n0.567912 0.167231 0.083037 O\n0.553141 0.835530 0.414401 O\n0.566819 0.500773 0.748445 O\n0.743421 0.726096 0.233757 O\n0.749904 0.395383 0.573039 O\n0.749916 0.062023 0.907093 O\n0.737698 0.443416 0.096157 O\n0.749560 0.104329 0.425489 O\n0.747124 0.770174 0.761897 O\n0.755824 0.891069 0.067570 O\n0.763099 0.566485 0.401648 O\n0.762597 0.232579 0.734167 O\n0.761447 0.277102 0.255025 O\n0.749773 0.613388 0.926210 O\n0.761644 0.941349 0.590871 O\n0.930636 0.002182 0.243874 O\n0.933621 0.665264 0.586650 O\n0.927696 0.330752 0.913237 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Sr",
"La",
"Mn",
"Ni",
"O"
],
"chemical_system": "La-Mn-Ni-O-Sr",
"density": 6.300252900795799,
"density_atomic": 0.08272023914386878,
"volume": 725.3363943453637,
"volume_molar": 7.280129775164414,
"formula_full": "Sr3 La9 Mn11 Ni1 O36",
"formula_reduced": "Sr3La9Mn11NiO36",
"formula_anonymous": "AB3C9D11E36",
"energy": -505.66656113,
"energy_per_atom": -8.427776018833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -460.04556113,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 41.9933681,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.885000Z",
"spacegroup": 1
}
]
}