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{
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"results": [
{
"id": "mp-1179754",
"created_at": "2022-09-04T14:39:20.361114Z",
"structure_string": "Rb4 Bi12 S20\n1.0\n4.177596 0.000000 0.000000\n0.000000 13.137530 0.000000\n0.000000 0.000000 18.709904\nRb Bi S\n4 12 20\ndirect\n0.500000 0.919771 0.384827 Rb\n0.500000 0.080229 0.615173 Rb\n0.000000 0.419771 0.115173 Rb\n0.000000 0.580229 0.884827 Rb\n0.500000 0.555246 0.346066 Bi\n0.500000 0.444754 0.653934 Bi\n0.000000 0.055246 0.153934 Bi\n0.000000 0.944754 0.846066 Bi\n0.500000 0.768058 0.693958 Bi\n0.500000 0.231942 0.306042 Bi\n0.000000 0.268058 0.806042 Bi\n0.000000 0.731942 0.193958 Bi\n0.500000 0.839088 0.028822 Bi\n0.500000 0.160912 0.971178 Bi\n0.000000 0.339088 0.471178 Bi\n0.000000 0.660912 0.528822 Bi\n0.500000 0.500000 0.500000 S\n0.000000 0.000000 0.000000 S\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 S\n0.500000 0.204068 0.446550 S\n0.500000 0.795932 0.553450 S\n0.000000 0.704068 0.053450 S\n0.000000 0.295932 0.946550 S\n0.500000 0.811286 0.868777 S\n0.500000 0.188714 0.131223 S\n0.000000 0.311286 0.631223 S\n0.000000 0.688714 0.368777 S\n0.500000 0.893249 0.172422 S\n0.500000 0.106751 0.827578 S\n0.000000 0.393249 0.327578 S\n0.000000 0.606751 0.672422 S\n0.500000 0.595957 0.203714 S\n0.500000 0.404043 0.796286 S\n0.000000 0.095957 0.296286 S\n0.000000 0.904043 0.703714 S\n",
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"elements": [
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],
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"volume": 1026.8611390780281,
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"formula_full": "Rb4 Bi12 S20",
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"updated_at": "2021-11-28T01:34:34.896000Z",
"spacegroup": 58
},
{
"id": "mp-1105574",
"created_at": "2022-09-04T14:39:20.351877Z",
"structure_string": "Ce2 Lu6 S12\n1.0\n3.922803 0.000000 0.000000\n0.000000 10.966021 0.000000\n0.000000 3.629755 10.575534\nCe Lu S\n2 6 12\ndirect\n0.750000 0.550469 0.804634 Ce\n0.250000 0.449531 0.195366 Ce\n0.750000 0.179610 0.000127 Lu\n0.250000 0.820390 0.999873 Lu\n0.750000 0.943251 0.666162 Lu\n0.250000 0.056749 0.333838 Lu\n0.750000 0.660376 0.413519 Lu\n0.250000 0.339624 0.586481 Lu\n0.750000 0.978402 0.888084 S\n0.250000 0.021598 0.111916 S\n0.750000 0.302544 0.749476 S\n0.250000 0.697456 0.250524 S\n0.750000 0.892354 0.442459 S\n0.250000 0.107646 0.557541 S\n0.750000 0.418903 0.406755 S\n0.250000 0.581097 0.593245 S\n0.750000 0.231475 0.230359 S\n0.250000 0.768525 0.769641 S\n0.750000 0.620175 0.036420 S\n0.250000 0.379825 0.963580 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ce",
"Lu",
"S"
],
"chemical_system": "Ce-Lu-S",
"density": 6.259191516664379,
"density_atomic": 0.04396247332967532,
"volume": 454.9334576792272,
"volume_molar": 13.698366592889045,
"formula_full": "Ce2 Lu6 S12",
"formula_reduced": "Ce(LuS2)3",
"formula_anonymous": "AB3C6",
"energy": -136.12001188,
"energy_per_atom": -6.8060005939999995,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.051000Z",
"spacegroup": 11
},
{
"id": "mp-18786",
"created_at": "2022-09-04T14:39:20.373364Z",
"structure_string": "Ca8 Co4 Si8 O28\n1.0\n0.000000 7.909458 0.000000\n0.000000 0.000000 7.909458\n10.126810 0.000000 0.000000\nCa Co Si O\n8 4 8 28\ndirect\n0.170077 0.670078 0.249711 Ca\n0.170077 0.670078 0.749711 Ca\n0.829922 0.329922 0.249711 Ca\n0.829922 0.329922 0.749711 Ca\n0.670078 0.829922 0.250289 Ca\n0.670078 0.829922 0.750289 Ca\n0.329922 0.170077 0.250289 Ca\n0.329922 0.170077 0.750289 Ca\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.859140 0.640860 0.466083 Si\n0.859140 0.640860 0.966083 Si\n0.640860 0.140859 0.033917 Si\n0.640860 0.140859 0.533917 Si\n0.359140 0.859140 0.033917 Si\n0.359140 0.859140 0.533917 Si\n0.140859 0.359140 0.466083 Si\n0.140859 0.359140 0.966083 Si\n0.500000 0.000000 0.091991 O\n0.500000 0.000000 0.591991 O\n0.000000 0.500000 0.408009 O\n0.000000 0.500000 0.908009 O\n0.856913 0.643088 0.125379 O\n0.856913 0.643088 0.625379 O\n0.643088 0.143088 0.374621 O\n0.643088 0.143088 0.874622 O\n0.356912 0.856913 0.374621 O\n0.356912 0.856913 0.874622 O\n0.143088 0.356912 0.125379 O\n0.143088 0.356912 0.625379 O\n0.685955 0.582268 0.388744 O\n0.685955 0.582268 0.888744 O\n0.314046 0.417732 0.388744 O\n0.314046 0.417732 0.888744 O\n0.417732 0.685955 0.111255 O\n0.417732 0.685955 0.611255 O\n0.582268 0.314046 0.111255 O\n0.582268 0.314046 0.611255 O\n0.917731 0.814045 0.388744 O\n0.917731 0.814045 0.888744 O\n0.814045 0.082269 0.111255 O\n0.814045 0.082269 0.611255 O\n0.185954 0.917731 0.111255 O\n0.185954 0.917731 0.611255 O\n0.082269 0.185954 0.388744 O\n0.082269 0.185954 0.888744 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Ca",
"Co",
"Si",
"O"
],
"chemical_system": "Ca-Co-O-Si",
"density": 3.2213902793588898,
"density_atomic": 0.07576613388545562,
"volume": 633.5284320111558,
"volume_molar": 7.948327902152648,
"formula_full": "Ca8 Co4 Si8 O28",
"formula_reduced": "Ca2CoSi2O7",
"formula_anonymous": "AB2C2D7",
"energy": -373.73401137,
"energy_per_atom": -7.786125236875001,
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"total_magnetization": 1.98e-05,
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"updated_at": "2021-11-28T01:34:30.129000Z",
"spacegroup": 113
},
{
"id": "mp-1238580",
"created_at": "2022-09-04T14:39:20.388816Z",
"structure_string": "Ba2 Mn4 O16\n1.0\n0.000000 7.402741 7.978500\n2.800781 0.000000 7.978500\n2.800781 7.402741 0.000000\nBa Mn O\n2 4 16\ndirect\n0.500000 0.500000 0.500000 Ba\n0.750000 0.750000 0.750000 Ba\n0.247065 0.752935 0.247065 Mn\n0.002935 0.497065 0.002935 Mn\n0.752935 0.247065 0.752935 Mn\n0.497065 0.002935 0.497065 Mn\n0.045336 0.683887 0.952933 O\n0.952933 0.317845 0.045336 O\n0.204664 0.566113 0.297067 O\n0.297067 0.932155 0.204664 O\n0.683887 0.045336 0.317845 O\n0.317845 0.952933 0.683887 O\n0.566113 0.204664 0.932155 O\n0.932155 0.297067 0.566113 O\n0.077341 0.896069 0.593224 O\n0.593224 0.433365 0.077341 O\n0.172659 0.353931 0.656776 O\n0.656776 0.816635 0.172659 O\n0.896069 0.077341 0.433365 O\n0.433365 0.593224 0.896069 O\n0.353931 0.172659 0.816635 O\n0.816635 0.656776 0.353931 O\n",
"nsites": 22,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Ba-Mn-O",
"density": 3.7663180526014792,
"density_atomic": 0.06649664425252766,
"volume": 330.843762828885,
"volume_molar": 9.056307769652733,
"formula_full": "Ba2 Mn4 O16",
"formula_reduced": "BaMn2O8",
"formula_anonymous": "AB2C8",
"energy": -148.31951531,
"energy_per_atom": -6.7417961504545465,
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"updated_at": "2021-11-28T01:34:30.816000Z",
"spacegroup": 70
},
{
"id": "mp-708066",
"created_at": "2022-09-04T14:39:20.400130Z",
"structure_string": "Sb24 H12 C4 Cl52 O40\n1.0\n14.980615 0.000000 0.000000\n0.000000 13.778165 0.000000\n0.000000 11.829752 14.100260\nSb H C Cl O\n24 12 4 52 40\ndirect\n0.844594 0.990127 0.910431 Sb\n0.655406 0.990127 0.410431 Sb\n0.155406 0.009873 0.089569 Sb\n0.344594 0.009873 0.589569 Sb\n0.957117 0.735846 0.102559 Sb\n0.542883 0.735846 0.602559 Sb\n0.042883 0.264154 0.897441 Sb\n0.457117 0.264154 0.397441 Sb\n0.769663 0.223665 0.940834 Sb\n0.730337 0.223665 0.440834 Sb\n0.230337 0.776335 0.059166 Sb\n0.269663 0.776335 0.559166 Sb\n0.908745 0.009678 0.102818 Sb\n0.591255 0.009678 0.602818 Sb\n0.091255 0.990322 0.897182 Sb\n0.408745 0.990322 0.397182 Sb\n0.981707 0.747495 0.300698 Sb\n0.518293 0.747495 0.800698 Sb\n0.018293 0.252505 0.699302 Sb\n0.481707 0.252505 0.199302 Sb\n0.157015 0.640300 0.270166 Sb\n0.342985 0.640300 0.770166 Sb\n0.842985 0.359700 0.729834 Sb\n0.657015 0.359700 0.229834 Sb\n0.886964 0.760445 0.951810 H\n0.613036 0.760445 0.451810 H\n0.113036 0.239555 0.048190 H\n0.386964 0.239555 0.548190 H\n0.822870 0.658763 0.779742 H\n0.677130 0.658763 0.279742 H\n0.177130 0.341237 0.220258 H\n0.322870 0.341237 0.720258 H\n0.793480 0.800253 0.762732 H\n0.706520 0.800253 0.262732 H\n0.206520 0.199747 0.237268 H\n0.293480 0.199747 0.737268 H\n0.845174 0.731211 0.783145 C\n0.654826 0.731211 0.283145 C\n0.154826 0.268789 0.216855 C\n0.345174 0.268789 0.716855 C\n0.799317 0.014791 0.777940 Cl\n0.700683 0.014791 0.277940 Cl\n0.200683 0.985209 0.222060 Cl\n0.299317 0.985209 0.722060 Cl\n0.706565 0.907438 0.985632 Cl\n0.793435 0.907438 0.485632 Cl\n0.293435 0.092562 0.014368 Cl\n0.206565 0.092562 0.514368 Cl\n0.000030 0.556563 0.123174 Cl\n0.499970 0.556563 0.623174 Cl\n0.999970 0.443437 0.876826 Cl\n0.500030 0.443437 0.376826 Cl\n0.824414 0.641113 0.186898 Cl\n0.675586 0.641113 0.686898 Cl\n0.175586 0.358887 0.813102 Cl\n0.324414 0.358887 0.313102 Cl\n0.758616 0.324270 0.004595 Cl\n0.741384 0.324270 0.504595 Cl\n0.241384 0.675730 0.995405 Cl\n0.258616 0.675730 0.495405 Cl\n0.619088 0.217008 0.916088 Cl\n0.880912 0.217008 0.416088 Cl\n0.380912 0.782992 0.083912 Cl\n0.119088 0.782992 0.583912 Cl\n0.917193 0.109743 0.168092 Cl\n0.582807 0.109743 0.668092 Cl\n0.082807 0.890257 0.831908 Cl\n0.417193 0.890257 0.331908 Cl\n0.982880 0.824031 0.382473 Cl\n0.517120 0.824031 0.882473 Cl\n0.017120 0.175969 0.617527 Cl\n0.482880 0.175969 0.117527 Cl\n0.907558 0.558523 0.411556 Cl\n0.592442 0.558523 0.911556 Cl\n0.092442 0.441477 0.588444 Cl\n0.407558 0.441477 0.088444 Cl\n0.298935 0.622891 0.329671 Cl\n0.201065 0.622891 0.829671 Cl\n0.701065 0.377109 0.670329 Cl\n0.798935 0.377109 0.170329 Cl\n0.113414 0.429006 0.382175 Cl\n0.386586 0.429006 0.882175 Cl\n0.886586 0.570994 0.617825 Cl\n0.613414 0.570994 0.117825 Cl\n0.871302 0.646619 0.905854 Cl\n0.628698 0.646619 0.405854 Cl\n0.128698 0.353381 0.094146 Cl\n0.371302 0.353381 0.594146 Cl\n0.938466 0.809423 0.708535 Cl\n0.561534 0.809423 0.208535 Cl\n0.061534 0.190577 0.291465 Cl\n0.438466 0.190577 0.791465 Cl\n0.895719 0.808725 0.974434 O\n0.604281 0.808725 0.474434 O\n0.104281 0.191275 0.025566 O\n0.395719 0.191275 0.525566 O\n0.810961 0.383768 0.820947 O\n0.689039 0.383768 0.320947 O\n0.189039 0.616232 0.179053 O\n0.310961 0.616232 0.679053 O\n0.782548 0.051143 0.061547 O\n0.717452 0.051143 0.561547 O\n0.217452 0.948857 0.938453 O\n0.282548 0.948857 0.438453 O\n0.876431 0.839845 0.221573 O\n0.623569 0.839845 0.721573 O\n0.123569 0.160155 0.778427 O\n0.376431 0.160155 0.278427 O\n0.108596 0.704600 0.331404 O\n0.391404 0.704600 0.831404 O\n0.891404 0.295400 0.668596 O\n0.608596 0.295400 0.168596 O\n0.909145 0.920554 0.038777 O\n0.590855 0.920554 0.538777 O\n0.090855 0.079446 0.961223 O\n0.409145 0.079446 0.461223 O\n0.809008 0.166515 0.861211 O\n0.690992 0.166515 0.361211 O\n0.190992 0.833485 0.138789 O\n0.309008 0.833485 0.638789 O\n0.070577 0.824248 0.028805 O\n0.429423 0.824248 0.528805 O\n0.929423 0.175752 0.971195 O\n0.570577 0.175752 0.471195 O\n0.966181 0.061316 0.849682 O\n0.533819 0.061316 0.349682 O\n0.033819 0.938684 0.150318 O\n0.466181 0.938684 0.650318 O\n0.018433 0.692070 0.218969 O\n0.481567 0.692070 0.718969 O\n0.981567 0.307930 0.781031 O\n0.518433 0.307930 0.281031 O\n",
"nsites": 132,
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"elements": [
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"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-Sb",
"density": 3.118627005122769,
"density_atomic": 0.045355064216946246,
"volume": 2910.369597727968,
"volume_molar": 13.277769228138181,
"formula_full": "Sb24 H12 C4 Cl52 O40",
"formula_reduced": "Sb6H3CCl13O10",
"formula_anonymous": "AB3C6D10E13",
"energy": -645.5665563800001,
"energy_per_atom": -4.890655730151516,
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"updated_at": "2021-11-28T01:34:41.634000Z",
"spacegroup": 14
},
{
"id": "mp-1195626",
"created_at": "2022-09-04T14:39:20.407320Z",
"structure_string": "Sr4 Cd4 B8 O20\n1.0\n5.160688 3.864482 0.000000\n-5.160688 3.864482 0.000000\n0.000000 1.778621 11.125131\nSr Cd B O\n4 4 8 20\ndirect\n0.632732 0.367268 0.750000 Sr\n0.367268 0.632732 0.250000 Sr\n0.816109 0.183891 0.250000 Sr\n0.183891 0.816109 0.750000 Sr\n0.066636 0.262570 0.556801 Cd\n0.737430 0.933364 0.943199 Cd\n0.933364 0.737430 0.443199 Cd\n0.262570 0.066636 0.056801 Cd\n0.543492 0.270440 0.503747 B\n0.729560 0.456508 0.996253 B\n0.456508 0.729560 0.496253 B\n0.270440 0.543492 0.003747 B\n0.131455 0.324496 0.831327 B\n0.675504 0.868545 0.668673 B\n0.868545 0.675504 0.168673 B\n0.324496 0.131455 0.331327 B\n0.379269 0.187562 0.596275 O\n0.812438 0.620731 0.903725 O\n0.620731 0.812438 0.403725 O\n0.187562 0.379269 0.096275 O\n0.029202 0.385330 0.740070 O\n0.614670 0.970798 0.759930 O\n0.970798 0.614670 0.259930 O\n0.385330 0.029202 0.240070 O\n0.755638 0.364194 0.523697 O\n0.635806 0.244362 0.976303 O\n0.244362 0.635806 0.476303 O\n0.364194 0.755638 0.023697 O\n0.115786 0.127952 0.372437 O\n0.872048 0.884214 0.127563 O\n0.884214 0.872048 0.627563 O\n0.127952 0.115786 0.872437 O\n0.503459 0.269470 0.381318 O\n0.730530 0.496541 0.118682 O\n0.496541 0.730530 0.618682 O\n0.269470 0.503459 0.881318 O\n",
"nsites": 36,
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"elements": [
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"B",
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"volume": 443.74556107755757,
"volume_molar": 7.423050640095081,
"formula_full": "Sr4 Cd4 B8 O20",
"formula_reduced": "SrCdB2O5",
"formula_anonymous": "ABC2D5",
"energy": -261.28222202,
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"updated_at": "2021-11-28T01:34:32.611000Z",
"spacegroup": 15
},
{
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