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{
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{
"id": "mp-1208976",
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"structure_string": "Sm16 Mg4 Ni4\n1.0\n0.000000 6.949611 6.949611\n6.949611 0.000000 6.949611\n6.949611 6.949611 0.000000\nSm Mg Ni\n16 4 4\ndirect\n0.596632 0.596632 0.596632 Sm\n0.596632 0.596632 0.210103 Sm\n0.596632 0.210103 0.596632 Sm\n0.210103 0.596632 0.596632 Sm\n0.061632 0.438368 0.438368 Sm\n0.438368 0.061632 0.061632 Sm\n0.438368 0.061632 0.438368 Sm\n0.061632 0.438368 0.061632 Sm\n0.438368 0.438368 0.061632 Sm\n0.061632 0.061632 0.438368 Sm\n0.185913 0.814087 0.814087 Sm\n0.814087 0.185913 0.185913 Sm\n0.814087 0.185913 0.814087 Sm\n0.185913 0.814087 0.185913 Sm\n0.814087 0.814087 0.185913 Sm\n0.185913 0.185913 0.814087 Sm\n0.829937 0.829937 0.829937 Mg\n0.829937 0.829937 0.510189 Mg\n0.829937 0.510189 0.829937 Mg\n0.510189 0.829937 0.829937 Mg\n0.392079 0.392079 0.392079 Ni\n0.392079 0.392079 0.823764 Ni\n0.392079 0.823764 0.392079 Ni\n0.823764 0.392079 0.392079 Ni\n",
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{
"id": "mp-1189989",
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"structure_string": "C8 N4 Cl4\n1.0\n-3.816734 4.923025 6.205463\n3.816734 -4.923025 6.205463\n3.816734 4.923025 -6.205462\nC N Cl\n8 4 4\ndirect\n0.015894 0.194298 0.382428 C\n0.188130 0.805702 0.821597 C\n0.311870 0.633466 0.117572 C\n0.484106 0.366534 0.678403 C\n0.984106 0.805702 0.617572 C\n0.811870 0.194298 0.178403 C\n0.688130 0.366534 0.882428 C\n0.515894 0.633466 0.321597 C\n0.852156 0.085680 0.233524 N\n0.147844 0.914320 0.766476 N\n0.352156 0.618631 0.266476 N\n0.647844 0.381369 0.733524 N\n0.566549 0.801308 0.234760 Cl\n0.433451 0.198692 0.765240 Cl\n0.066549 0.331789 0.265240 Cl\n0.933451 0.668211 0.734760 Cl\n",
"nsites": 16,
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"elements": [
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"formula_full": "C8 N4 Cl4",
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"formula_anonymous": "ABC2",
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"spacegroup": 72
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{
"id": "mp-1397283",
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"structure_string": "Mn2 S4\n1.0\n-2.719785 2.719785 4.764179\n2.719785 -2.719785 4.764179\n2.719785 2.719785 -4.764179\nMn S\n2 4\ndirect\n0.750000 0.250000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.875000 0.928862 0.553862 S\n0.071138 0.625000 0.946138 S\n0.375000 0.321138 0.446138 S\n0.678862 0.125000 0.053862 S\n",
"nsites": 6,
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"elements": [
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"volume": 140.9669198002631,
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"formula_full": "Mn2 S4",
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"updated_at": "2021-11-28T01:37:44.494000Z",
"spacegroup": 122
},
{
"id": "mp-1027579",
"created_at": "2022-09-04T14:46:55.129444Z",
"structure_string": "Te2 Mo4 Se2 S4\n1.0\n1.654263 -2.865268 0.000000\n1.654263 2.865268 0.000000\n0.000000 0.000000 38.976084\nTe Mo Se S\n2 4 2 4\ndirect\n0.333333 0.666667 0.421191 Te\n0.333333 0.666667 0.519364 Te\n0.000000 0.000000 0.093830 Mo\n0.000000 0.000000 0.470328 Mo\n0.333333 0.666667 0.280773 Mo\n0.333333 0.666667 0.658018 Mo\n0.000000 0.000000 0.323927 Se\n0.000000 0.000000 0.237633 Se\n0.000000 0.000000 0.697203 S\n0.333333 0.666667 0.054694 S\n0.333333 0.666667 0.132966 S\n0.000000 0.000000 0.618821 S\n",
"nsites": 12,
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"elements": [
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"density": 4.157751723882459,
"density_atomic": 0.03247754865426502,
"volume": 369.48601409990147,
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"formula_full": "Te2 Mo4 Se2 S4",
"formula_reduced": "TeMo2SeS2",
"formula_anonymous": "ABC2D2",
"energy": -84.42822748,
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"spacegroup": 156
},
{
"id": "mp-1191393",
"created_at": "2022-09-04T14:46:55.130395Z",
"structure_string": "Sm2 Si4 Ni18\n1.0\n-4.896143 4.896143 3.086451\n4.896143 -4.896143 3.086451\n4.896143 4.896143 -3.086451\nSm Si Ni\n2 4 18\ndirect\n0.500000 0.500000 0.000000 Sm\n0.750000 0.250000 0.500000 Sm\n0.625000 0.875000 0.750000 Si\n0.125000 0.375000 0.250000 Si\n0.125000 0.875000 0.750000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.750000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.688178 0.016138 0.079292 Ni\n0.688178 0.608885 0.672039 Ni\n0.266138 0.438178 0.579292 Ni\n0.266138 0.686846 0.827961 Ni\n0.936846 0.016138 0.327961 Ni\n0.936846 0.608885 0.920708 Ni\n0.858885 0.438178 0.172039 Ni\n0.858885 0.686846 0.420708 Ni\n0.561822 0.733862 0.420708 Ni\n0.561822 0.141115 0.827961 Ni\n0.983862 0.311822 0.920708 Ni\n0.983862 0.063154 0.672039 Ni\n0.313154 0.733862 0.172039 Ni\n0.313154 0.141115 0.579292 Ni\n0.391115 0.311822 0.327961 Ni\n0.391115 0.063154 0.079292 Ni\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Ni-Si-Sm",
"density": 8.245251170266066,
"density_atomic": 0.08109305776008167,
"volume": 295.9562835946492,
"volume_molar": 7.426209994222735,
"formula_full": "Sm2 Si4 Ni18",
"formula_reduced": "SmSi2Ni9",
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"updated_at": "2021-11-28T01:37:48.312000Z",
"spacegroup": 141
},
{
"id": "mp-1185876",
"created_at": "2022-09-04T14:46:55.181772Z",
"structure_string": "Mg2 Hg4\n1.0\n1.752089 -7.847085 0.000000\n1.752089 7.847085 0.000000\n0.000000 0.000000 5.046328\nMg Hg\n2 4\ndirect\n0.608468 0.391532 0.250000 Mg\n0.391532 0.608468 0.750000 Mg\n0.272160 0.727840 0.250000 Hg\n0.942913 0.057087 0.250000 Hg\n0.727840 0.272160 0.750000 Hg\n0.057087 0.942913 0.750000 Hg\n",
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"elements": [
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"updated_at": "2021-11-28T01:37:44.617000Z",
"spacegroup": 63
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{
"id": "mp-1192570",
"created_at": "2022-09-04T14:46:55.133976Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n5.044716 0.000000 0.000000\n0.000000 6.669853 0.000000\n0.000000 6.550536 10.118520\nLi Fe Si O\n4 4 4 16\ndirect\n0.663268 0.339672 0.149046 Li\n0.836732 0.339672 0.649046 Li\n0.336732 0.660328 0.850954 Li\n0.163268 0.660328 0.350954 Li\n0.334530 0.165126 0.832095 Fe\n0.165470 0.165126 0.332095 Fe\n0.665470 0.834874 0.167905 Fe\n0.834530 0.834874 0.667905 Fe\n0.338594 0.166628 0.577648 Si\n0.161406 0.166628 0.077648 Si\n0.661406 0.833372 0.422352 Si\n0.838594 0.833372 0.922352 Si\n0.248836 0.323094 0.420641 O\n0.251164 0.323094 0.920641 O\n0.751164 0.676906 0.579359 O\n0.748836 0.676906 0.079359 O\n0.734820 0.695249 0.849785 O\n0.765180 0.695249 0.349785 O\n0.265180 0.304751 0.150215 O\n0.234820 0.304751 0.650215 O\n0.294535 0.895175 0.156114 O\n0.205465 0.895175 0.656114 O\n0.705465 0.104825 0.843886 O\n0.794535 0.104825 0.343886 O\n0.336834 0.864306 0.408555 O\n0.163166 0.864306 0.908555 O\n0.663166 0.135694 0.591445 O\n0.836834 0.135694 0.091445 O\n",
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"volume": 340.4630448441526,
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"formula_full": "Li4 Fe4 Si4 O16",
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{
"id": "mp-727170",
"created_at": "2022-09-04T14:46:55.138340Z",
"structure_string": "K2 Cr4 Fe2 O18\n1.0\n0.000000 5.576722 0.000000\n-0.032756 0.000000 7.892283\n9.434420 0.000000 -1.896478\nK Cr Fe O\n2 4 2 18\ndirect\n0.250000 0.577413 0.212985 K\n0.750000 0.422587 0.787015 K\n0.250000 0.656649 0.649166 Cr\n0.750000 0.343351 0.350834 Cr\n0.250000 0.157603 0.878788 Cr\n0.750000 0.842397 0.121212 Cr\n0.250000 0.087436 0.230437 Fe\n0.750000 0.912564 0.769563 Fe\n0.250000 0.719455 0.497930 O\n0.750000 0.280545 0.502070 O\n0.250000 0.446827 0.624326 O\n0.750000 0.553173 0.375674 O\n0.501641 0.730565 0.743348 O\n0.001641 0.269435 0.256652 O\n0.498359 0.269435 0.256652 O\n0.998359 0.730565 0.743348 O\n0.250000 0.061977 0.017754 O\n0.750000 0.938023 0.982246 O\n0.250000 0.366322 0.932829 O\n0.750000 0.633678 0.067171 O\n0.500382 0.100087 0.782365 O\n0.000382 0.899913 0.217635 O\n0.499618 0.899913 0.217635 O\n0.999618 0.100087 0.782365 O\n0.250000 0.099953 0.450048 O\n0.750000 0.900047 0.549952 O\n",
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{
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"structure_string": "V10 O24\n1.0\n-0.711512 -5.368456 5.565041\n5.262181 1.279187 5.565043\n-7.547989 6.782779 0.201413\nV O\n10 24\ndirect\n0.705390 0.544615 0.625002 V\n0.459797 0.282335 0.083423 V\n0.967662 0.790207 0.166581 V\n0.545359 0.720540 0.332568 V\n0.529468 0.704629 0.917440 V\n0.205529 0.044467 0.124997 V\n0.959768 0.782361 0.583399 V\n0.467642 0.290222 0.666597 V\n0.045397 0.220549 0.832534 V\n0.029448 0.204616 0.417461 V\n0.869857 0.704566 0.682545 O\n0.369874 0.204556 0.182553 O\n0.045438 0.880118 0.067437 O\n0.545447 0.380138 0.567459 O\n0.150211 0.622952 0.555051 O\n0.650272 0.122964 0.055103 O\n0.127041 0.599741 0.194912 O\n0.627044 0.099774 0.694940 O\n0.515694 0.684985 0.476782 O\n0.015739 0.184916 0.976706 O\n0.565023 0.734298 0.773229 O\n0.065076 0.234269 0.273281 O\n0.779122 0.769277 0.403852 O\n0.279223 0.269280 0.903876 O\n0.980705 0.970791 0.346121 O\n0.480738 0.470864 0.846152 O\n0.528945 0.510709 0.178129 O\n0.028962 0.010677 0.678028 O\n0.739300 0.721044 0.071879 O\n0.239318 0.221046 0.571960 O\n0.380574 0.912943 0.280346 O\n0.880628 0.412936 0.780325 O\n0.337065 0.869411 0.969663 O\n0.837061 0.369388 0.469670 O\n",
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{
"id": "mp-1212042",
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"structure_string": "Ta24 Al8 Co2 C2\n1.0\n-15.255150 -15.255150 0.000000\n-15.255150 -0.000000 -15.255150\n0.000000 -15.255150 -15.255150\nTa Al Co C\n24 8 2 2\ndirect\n0.566720 0.566720 0.186757 Ta\n0.679804 0.186757 0.566720 Ta\n0.186757 0.679804 0.566720 Ta\n0.566720 0.186757 0.566720 Ta\n0.070196 0.183280 0.563243 Ta\n0.183280 0.183280 0.563243 Ta\n0.566720 0.566720 0.679804 Ta\n0.186757 0.566720 0.679804 Ta\n0.183280 0.563243 0.183280 Ta\n0.070196 0.563243 0.183280 Ta\n0.679804 0.566720 0.186757 Ta\n0.183280 0.070196 0.183280 Ta\n0.563243 0.070196 0.183280 Ta\n0.566720 0.679804 0.566720 Ta\n0.563243 0.183280 0.070196 Ta\n0.183280 0.183280 0.070196 Ta\n0.186757 0.566720 0.566720 Ta\n0.566720 0.186757 0.679804 Ta\n0.679804 0.566720 0.566720 Ta\n0.566720 0.679804 0.186757 Ta\n0.183280 0.563243 0.070196 Ta\n0.563243 0.183280 0.183280 Ta\n0.183280 0.070196 0.563243 Ta\n0.070196 0.183280 0.183280 Ta\n0.791425 0.791425 0.791425 Al\n0.625725 0.791425 0.791425 Al\n0.791425 0.625725 0.791425 Al\n0.124275 0.958575 0.958575 Al\n0.958575 0.958575 0.958575 Al\n0.791425 0.791425 0.625725 Al\n0.958575 0.124275 0.958575 Al\n0.958575 0.958575 0.124275 Al\n0.000000 -0.000000 -0.000000 Co\n0.750000 0.750000 0.750000 Co\n0.500000 0.500000 0.500000 C\n0.250000 0.250000 0.250000 C\n",
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{
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}