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{
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"results": [
{
"id": "mp-1431292",
"created_at": "2022-09-04T14:47:58.455132Z",
"structure_string": "Fe1 O2\n1.0\n7.008437 -1.454727 0.000000\n7.008437 1.454727 0.000000\n6.706483 0.000000 2.501502\nFe O\n1 2\ndirect\n0.000000 0.000000 0.000000 Fe\n0.379107 0.379107 0.379107 O\n0.620893 0.620893 0.620893 O\n",
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"volume_molar": 10.239132688067839,
"formula_full": "Fe1 O2",
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{
"id": "mp-1209639",
"created_at": "2022-09-04T14:47:58.455695Z",
"structure_string": "Rb2 La2 Zr12 Fe2 Cl36\n1.0\n4.939360 -8.555222 0.000000\n4.939360 8.555222 0.000000\n0.000000 0.000000 18.764533\nRb La Zr Fe Cl\n2 2 12 2 36\ndirect\n0.333333 0.666667 0.750000 Rb\n0.666667 0.333333 0.250000 Rb\n0.666667 0.333333 0.750000 La\n0.333333 0.666667 0.250000 La\n0.822061 0.040578 0.574703 Zr\n0.177939 0.959422 0.425297 Zr\n0.959422 0.781483 0.574703 Zr\n0.822061 0.781483 0.925297 Zr\n0.040578 0.218517 0.425297 Zr\n0.177939 0.218517 0.074703 Zr\n0.218517 0.177939 0.574703 Zr\n0.959422 0.177939 0.925297 Zr\n0.781483 0.822061 0.425297 Zr\n0.040578 0.822061 0.074703 Zr\n0.218517 0.040578 0.925297 Zr\n0.781483 0.959422 0.074703 Zr\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.270690 0.417340 0.500810 Cl\n0.729310 0.582660 0.499190 Cl\n0.582660 0.853350 0.500810 Cl\n0.270690 0.853350 0.999190 Cl\n0.417340 0.146650 0.499190 Cl\n0.729310 0.146650 0.000810 Cl\n0.146650 0.729310 0.500810 Cl\n0.582660 0.729310 0.999190 Cl\n0.853350 0.270690 0.499190 Cl\n0.417340 0.270690 0.000810 Cl\n0.146650 0.417340 0.999190 Cl\n0.853350 0.582660 0.000810 Cl\n0.042412 0.230556 0.657986 Cl\n0.957588 0.769444 0.342014 Cl\n0.769444 0.811856 0.657986 Cl\n0.042412 0.811856 0.842014 Cl\n0.230556 0.188144 0.342014 Cl\n0.957588 0.188144 0.157986 Cl\n0.188144 0.957588 0.657986 Cl\n0.769444 0.957588 0.842014 Cl\n0.811856 0.042412 0.342014 Cl\n0.230556 0.042412 0.157986 Cl\n0.188144 0.230556 0.842014 Cl\n0.811856 0.769444 0.157986 Cl\n0.621201 0.078401 0.662826 Cl\n0.378799 0.921599 0.337174 Cl\n0.921599 0.542800 0.662826 Cl\n0.621201 0.542800 0.837174 Cl\n0.078401 0.457200 0.337174 Cl\n0.378799 0.457200 0.162826 Cl\n0.457200 0.378799 0.662826 Cl\n0.921599 0.378799 0.837174 Cl\n0.542800 0.621201 0.337174 Cl\n0.078401 0.621201 0.162826 Cl\n0.457200 0.078401 0.837174 Cl\n0.542800 0.921599 0.162826 Cl\n",
"nsites": 54,
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"elements": [
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"Zr",
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"Cl"
],
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"density": 3.069440942579615,
"density_atomic": 0.03405054282858946,
"volume": 1585.877801474008,
"volume_molar": 17.68588768265891,
"formula_full": "Rb2 La2 Zr12 Fe2 Cl36",
"formula_reduced": "RbLaZr6FeCl18",
"formula_anonymous": "ABCD6E18",
"energy": -317.57658191,
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"band_gap": 1.6184,
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"updated_at": "2021-11-28T01:38:28.304000Z",
"spacegroup": 163
},
{
"id": "mp-1239057",
"created_at": "2022-09-04T14:47:58.461085Z",
"structure_string": "Mn3 Zn2 As1 O12\n1.0\n1.507301 12.818066 0.000000\n-1.507301 12.818066 0.000000\n0.000000 2.133899 7.178663\nMn Zn As O\n3 2 1 12\ndirect\n0.002319 0.002319 0.931776 Mn\n0.415388 0.415388 0.827451 Mn\n0.589474 0.589474 0.104898 Mn\n0.806053 0.806053 0.135593 Zn\n0.209935 0.209935 0.062097 Zn\n0.613125 0.613125 0.582148 As\n0.596103 0.596103 0.385827 O\n0.386637 0.386637 0.643352 O\n0.258844 0.258844 0.202358 O\n0.749158 0.749158 0.825484 O\n0.966331 0.966331 0.736969 O\n0.039272 0.039272 0.123915 O\n0.873434 0.873434 0.958460 O\n0.141474 0.141474 0.032434 O\n0.458297 0.458297 0.022120 O\n0.563446 0.563446 0.792454 O\n0.153177 0.153177 0.591704 O\n0.795232 0.795232 0.700860 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "As-Mn-O-Zn",
"density": 3.367530199470209,
"density_atomic": 0.06488980256039385,
"volume": 277.3933544218623,
"volume_molar": 9.280565701205685,
"formula_full": "Mn3 Zn2 As1 O12",
"formula_reduced": "Mn3Zn2AsO12",
"formula_anonymous": "AB2C3D12",
"energy": -110.13766418,
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"updated_at": "2021-11-28T01:38:21.274000Z",
"spacegroup": 8
},
{
"id": "mp-1101130",
"created_at": "2022-09-04T14:47:58.464754Z",
"structure_string": "Th8 P12 O46\n1.0\n7.196518 0.000000 0.000000\n0.000000 10.548818 0.035495\n0.000000 0.067001 12.877531\nTh P O\n8 12 46\ndirect\n0.250000 0.021929 0.686654 Th\n0.250000 0.509653 0.413617 Th\n0.250000 0.977993 0.186597 Th\n0.250000 0.493125 0.911944 Th\n0.750000 0.978071 0.313346 Th\n0.750000 0.022007 0.813403 Th\n0.750000 0.490347 0.586383 Th\n0.750000 0.506875 0.088056 Th\n0.958022 0.724232 0.757692 P\n0.250000 0.628649 0.133802 P\n0.250000 0.128656 0.919082 P\n0.250000 0.373265 0.635818 P\n0.250000 0.871546 0.420556 P\n0.458022 0.275768 0.242308 P\n0.541978 0.724232 0.757692 P\n0.750000 0.128454 0.579444 P\n0.750000 0.371351 0.866198 P\n0.750000 0.626735 0.364182 P\n0.750000 0.871344 0.080918 P\n0.041978 0.275768 0.242308 P\n0.023932 0.863433 0.745360 O\n0.059378 0.344696 0.344346 O\n0.059142 0.652938 0.842615 O\n0.081276 0.086222 0.850168 O\n0.082813 0.914716 0.350358 O\n0.081912 0.580860 0.068680 O\n0.082008 0.422106 0.570200 O\n0.250000 0.248363 0.195357 O\n0.250000 0.571062 0.243727 O\n0.250000 0.052411 0.022939 O\n0.250000 0.228717 0.642066 O\n0.250000 0.729828 0.442231 O\n0.250000 0.773626 0.140906 O\n0.250000 0.428538 0.745199 O\n0.250000 0.945333 0.523750 O\n0.250000 0.269895 0.939909 O\n0.418088 0.580860 0.068680 O\n0.417992 0.422106 0.570200 O\n0.418724 0.086222 0.850168 O\n0.417187 0.914716 0.350358 O\n0.440622 0.344696 0.344346 O\n0.440858 0.652938 0.842615 O\n0.523932 0.136567 0.254640 O\n0.476068 0.863433 0.745360 O\n0.559142 0.347062 0.157385 O\n0.559378 0.655304 0.655654 O\n0.582813 0.085284 0.649642 O\n0.581276 0.913778 0.149832 O\n0.581912 0.419140 0.931320 O\n0.582008 0.577894 0.429800 O\n0.750000 0.730105 0.060091 O\n0.750000 0.054667 0.476250 O\n0.750000 0.226374 0.859094 O\n0.750000 0.270172 0.557769 O\n0.750000 0.571462 0.254801 O\n0.750000 0.751637 0.804643 O\n0.750000 0.771283 0.357934 O\n0.750000 0.947589 0.977061 O\n0.750000 0.428938 0.756273 O\n0.918088 0.419140 0.931320 O\n0.917992 0.577894 0.429800 O\n0.917187 0.085284 0.649642 O\n0.918724 0.913778 0.149832 O\n0.940858 0.347062 0.157385 O\n0.940622 0.655304 0.655654 O\n0.976068 0.136567 0.254640 O\n",
"nsites": 66,
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"elements": [
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],
"chemical_system": "O-P-Th",
"density": 5.0346642777146124,
"density_atomic": 0.06751382588005946,
"volume": 977.5775426688332,
"volume_molar": 8.919862978434274,
"formula_full": "Th8 P12 O46",
"formula_reduced": "Th4P6O23",
"formula_anonymous": "A4B6C23",
"energy": -575.81486515,
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"updated_at": "2021-11-28T01:38:29.200000Z",
"spacegroup": 11
},
{
"id": "mp-849240",
"created_at": "2022-09-04T14:47:58.472040Z",
"structure_string": "Li4 Fe6 P8 H8 O32\n1.0\n8.186508 0.000000 0.000000\n0.000000 8.867294 0.000000\n0.000000 1.550193 8.977974\nLi Fe P H O\n4 6 8 8 32\ndirect\n0.333306 0.002033 0.028287 Li\n0.166694 0.002033 0.528287 Li\n0.833306 0.997967 0.471713 Li\n0.666694 0.997967 0.971713 Li\n0.500000 0.500000 0.000000 Fe\n0.141100 0.644167 0.006302 Fe\n0.641100 0.355833 0.493698 Fe\n0.000000 0.500000 0.500000 Fe\n0.358900 0.644167 0.506302 Fe\n0.858900 0.355833 0.993698 Fe\n0.561302 0.176850 0.228643 P\n0.801256 0.612948 0.203598 P\n0.301256 0.387052 0.296402 P\n0.061302 0.823150 0.271357 P\n0.938698 0.176850 0.728643 P\n0.698744 0.612948 0.703598 P\n0.198744 0.387052 0.796402 P\n0.438698 0.823150 0.771357 P\n0.994780 0.116563 0.212591 H\n0.033899 0.283878 0.233109 H\n0.533899 0.716122 0.266891 H\n0.494780 0.883437 0.287409 H\n0.505220 0.116563 0.712591 H\n0.466101 0.283878 0.733109 H\n0.966101 0.716122 0.766891 H\n0.005220 0.883437 0.787409 H\n0.629187 0.313720 0.119485 O\n0.994084 0.222926 0.157315 O\n0.925648 0.546436 0.107659 O\n0.533409 0.038423 0.149631 O\n0.290845 0.487740 0.141154 O\n0.635249 0.650182 0.129942 O\n0.159226 0.857634 0.126089 O\n0.374653 0.221404 0.271843 O\n0.874653 0.778596 0.228157 O\n0.659226 0.142366 0.373911 O\n0.135249 0.349818 0.370058 O\n0.790845 0.512260 0.358846 O\n0.033409 0.961577 0.350369 O\n0.425648 0.453564 0.392341 O\n0.494084 0.777074 0.342685 O\n0.129187 0.686280 0.380515 O\n0.870813 0.313720 0.619485 O\n0.505916 0.222926 0.657315 O\n0.574352 0.546436 0.607659 O\n0.966591 0.038423 0.649631 O\n0.209155 0.487740 0.641154 O\n0.864751 0.650182 0.629942 O\n0.340774 0.857634 0.626089 O\n0.125347 0.221404 0.771843 O\n0.625347 0.778596 0.728157 O\n0.840774 0.142366 0.873911 O\n0.364751 0.349818 0.870058 O\n0.709155 0.512260 0.858846 O\n0.466591 0.961577 0.850369 O\n0.074352 0.453564 0.892341 O\n0.005916 0.777074 0.842685 O\n0.370813 0.686280 0.880515 O\n",
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],
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"volume": 651.7306442157371,
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"formula_full": "Li4 Fe6 P8 H8 O32",
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"updated_at": "2021-11-28T01:38:23.369000Z",
"spacegroup": 14
},
{
"id": "mp-1080172",
"created_at": "2022-09-04T14:47:58.478059Z",
"structure_string": "Ti2 N4\n1.0\n-2.174056 2.174056 2.661905\n2.174056 -2.174056 2.661905\n2.174056 2.174056 -2.661905\nTi N\n2 4\ndirect\n0.250000 0.250000 0.000000 Ti\n0.750000 0.750000 0.000000 Ti\n0.112517 0.387483 0.500000 N\n0.887483 0.612517 0.500000 N\n0.612517 0.112517 0.725035 N\n0.387483 0.887483 0.274965 N\n",
"nsites": 6,
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"elements": [
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],
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"volume": 50.32618346420951,
"volume_molar": 5.051189345584234,
"formula_full": "Ti2 N4",
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"energy": -55.069671850000006,
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"spacegroup": 140
},
{
"id": "mp-698670",
"created_at": "2022-09-04T14:47:58.478503Z",
"structure_string": "Sr14 Fe14 O39\n1.0\n4.589098 0.001704 3.162811\n-1.595397 12.617710 36.767981\n0.036775 0.007100 14.706441\nSr Fe O\n14 14 39\ndirect\n0.247382 0.115887 0.230111 Sr\n0.255751 0.256381 0.226971 Sr\n0.254286 0.393655 0.240850 Sr\n0.770475 0.037096 0.736170 Sr\n0.734846 0.182072 0.747624 Sr\n0.240857 0.537232 0.255245 Sr\n0.735159 0.317513 0.765070 Sr\n0.254756 0.668202 0.271874 Sr\n0.752869 0.466030 0.743552 Sr\n0.254379 0.821146 0.248956 Sr\n0.245185 0.958227 0.270613 Sr\n0.770940 0.611575 0.729799 Sr\n0.744579 0.745452 0.764574 Sr\n0.749872 0.892300 0.751985 Sr\n0.981833 0.992313 0.013545 Fe\n0.507397 0.072456 0.494243 Fe\n0.001253 0.139738 0.008422 Fe\n0.002333 0.429943 0.996966 Fe\n0.518188 0.220707 0.486292 Fe\n0.994520 0.286463 0.998385 Fe\n0.522979 0.351146 0.512411 Fe\n0.504920 0.498973 0.500853 Fe\n0.976111 0.580562 0.978315 Fe\n0.984145 0.854526 0.017297 Fe\n0.509554 0.643249 0.496161 Fe\n0.996087 0.714447 0.001792 Fe\n0.480557 0.785655 0.504093 Fe\n0.524562 0.932855 0.476349 Fe\n0.245352 0.031916 0.269673 O\n0.249385 0.180914 0.241235 O\n0.714529 0.025160 0.292904 O\n0.753525 0.109781 0.243606 O\n0.266827 0.039511 0.740858 O\n0.226751 0.308228 0.289383 O\n0.757606 0.180421 0.242138 O\n0.710391 0.237788 0.287689 O\n0.239306 0.161578 0.786309 O\n0.757243 0.108551 0.743029 O\n0.250875 0.261428 0.716896 O\n0.746414 0.325009 0.246285 O\n0.242068 0.334629 0.709442 O\n0.721523 0.403890 0.230624 O\n0.757993 0.245129 0.756941 O\n0.757865 0.464211 0.246550 O\n0.266622 0.608771 0.239039 O\n0.240360 0.390842 0.757570 O\n0.253734 0.463222 0.752024 O\n0.781605 0.525073 0.268055 O\n0.744790 0.390820 0.757735 O\n0.258526 0.754122 0.232159 O\n0.754731 0.606663 0.248651 O\n0.251162 0.532259 0.759515 O\n0.264896 0.604907 0.757400 O\n0.755640 0.675779 0.254712 O\n0.756672 0.538585 0.741620 O\n0.254673 0.901998 0.227709 O\n0.783369 0.757858 0.217490 O\n0.248277 0.672356 0.766680 O\n0.232544 0.755339 0.741627 O\n0.733722 0.819522 0.258432 O\n0.732752 0.681354 0.747806 O\n0.250570 0.827350 0.741416 O\n0.737726 0.890142 0.257400 O\n0.792083 0.981020 0.200810 O\n0.720538 0.822393 0.760020 O\n0.254842 0.962124 0.747370 O\n0.781061 0.963240 0.738870 O\n",
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"elements": [
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],
"chemical_system": "Fe-O-Sr",
"density": 5.149417255693195,
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"volume": 848.9012687344468,
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"formula_full": "Sr14 Fe14 O39",
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"formula_anonymous": "A14B14C39",
"energy": -487.83831018,
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},
{
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{
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{
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{
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{
"id": "mp-1186223",
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"structure_string": "Nb1 Fe1 Ru2\n1.0\n0.000000 3.068673 3.068673\n3.068673 0.000000 3.068673\n3.068673 3.068673 0.000000\nNb Fe Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Fe\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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]
}