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{
"id": "mp-6597",
"created_at": "2022-09-04T14:43:14.751449Z",
"structure_string": "Cs4 Li4 S4 O16\n1.0\n5.521697 0.000000 0.000000\n0.000000 8.911249 0.000000\n0.000000 0.000000 9.724743\nCs Li S O\n4 4 4 16\ndirect\n0.750000 0.502695 0.789969 Cs\n0.250000 0.497305 0.210031 Cs\n0.750000 0.002695 0.710031 Cs\n0.250000 0.997305 0.289969 Cs\n0.250000 0.175010 0.918381 Li\n0.750000 0.824990 0.081619 Li\n0.250000 0.675010 0.581619 Li\n0.750000 0.324990 0.418381 Li\n0.250000 0.291476 0.582937 S\n0.750000 0.708524 0.417063 S\n0.250000 0.791476 0.917063 S\n0.750000 0.208524 0.082937 S\n0.250000 0.232931 0.726150 O\n0.750000 0.767069 0.273850 O\n0.250000 0.732931 0.773850 O\n0.750000 0.267069 0.226150 O\n0.750000 0.042204 0.084785 O\n0.250000 0.957796 0.915215 O\n0.750000 0.542204 0.415215 O\n0.250000 0.457796 0.584785 O\n0.969963 0.265311 0.009797 O\n0.469963 0.734689 0.990203 O\n0.530037 0.765311 0.490203 O\n0.030037 0.234689 0.509797 O\n0.030037 0.734689 0.990203 O\n0.530037 0.265311 0.009797 O\n0.469963 0.234689 0.509797 O\n0.969963 0.765311 0.490203 O\n",
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"formula_full": "Cs4 Li4 S4 O16",
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{
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"structure_string": "Be1 Cu1 Br1\n1.0\n0.000000 3.007387 3.007387\n3.007387 0.000000 3.007387\n3.007387 3.007387 0.000000\nBe Cu Br\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.750000 0.750000 0.750000 Cu\n0.500000 0.500000 0.500000 Br\n",
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"updated_at": "2021-11-28T01:36:07.742000Z",
"spacegroup": 216
},
{
"id": "mp-1178040",
"created_at": "2022-09-04T14:43:11.119744Z",
"structure_string": "Li8 Cr12 Cu8 O48\n1.0\n8.826813 0.000000 0.000000\n0.000000 8.948339 0.000000\n0.000000 0.000000 13.492637\nLi Cr Cu O\n8 12 8 48\ndirect\n0.270291 0.228451 0.190871 Li\n0.770291 0.771549 0.190871 Li\n0.770291 0.271549 0.309129 Li\n0.270291 0.728451 0.309129 Li\n0.729709 0.271549 0.690871 Li\n0.229709 0.728451 0.690871 Li\n0.229709 0.228451 0.809129 Li\n0.729709 0.771549 0.809129 Li\n0.250000 0.463289 0.000000 Cr\n0.750000 0.536711 0.000000 Cr\n0.608810 0.096646 0.141772 Cr\n0.108810 0.903354 0.141772 Cr\n0.108810 0.403354 0.358228 Cr\n0.608810 0.596646 0.358228 Cr\n0.750000 0.036711 0.500000 Cr\n0.250000 0.963289 0.500000 Cr\n0.391190 0.403354 0.641772 Cr\n0.891190 0.596646 0.641772 Cr\n0.891190 0.096646 0.858228 Cr\n0.391190 0.903354 0.858228 Cr\n0.966066 0.251335 0.111715 Cu\n0.466066 0.748665 0.111715 Cu\n0.466066 0.248665 0.388285 Cu\n0.966066 0.751335 0.388285 Cu\n0.033934 0.248665 0.611715 Cu\n0.533934 0.751335 0.611715 Cu\n0.533934 0.251335 0.888285 Cu\n0.033934 0.748665 0.888285 Cu\n0.572654 0.136345 0.026321 O\n0.072654 0.863655 0.026321 O\n0.372043 0.567589 0.061888 O\n0.872043 0.432411 0.061888 O\n0.163114 0.353390 0.084969 O\n0.663114 0.646610 0.084969 O\n0.104640 0.092220 0.158350 O\n0.604640 0.907780 0.158350 O\n0.779439 0.169200 0.175561 O\n0.279439 0.830800 0.175561 O\n0.476911 0.170018 0.213262 O\n0.976911 0.829982 0.213262 O\n0.976911 0.329982 0.286738 O\n0.476911 0.670018 0.286738 O\n0.779439 0.669200 0.324439 O\n0.279439 0.330800 0.324439 O\n0.604640 0.407780 0.341650 O\n0.104640 0.592220 0.341650 O\n0.663114 0.146610 0.415031 O\n0.163114 0.853390 0.415031 O\n0.372043 0.067589 0.438112 O\n0.872043 0.932411 0.438112 O\n0.572654 0.636345 0.473679 O\n0.072654 0.363655 0.473679 O\n0.427346 0.363655 0.526321 O\n0.927346 0.636345 0.526321 O\n0.127957 0.067589 0.561888 O\n0.627957 0.932411 0.561888 O\n0.836886 0.146610 0.584969 O\n0.336886 0.853390 0.584969 O\n0.895360 0.407780 0.658350 O\n0.395360 0.592220 0.658350 O\n0.220561 0.330800 0.675561 O\n0.720561 0.669200 0.675561 O\n0.523089 0.329982 0.713262 O\n0.023089 0.670018 0.713262 O\n0.023089 0.170018 0.786738 O\n0.523089 0.829982 0.786738 O\n0.720561 0.169200 0.824439 O\n0.220561 0.830800 0.824439 O\n0.395360 0.092220 0.841650 O\n0.895360 0.907780 0.841650 O\n0.336886 0.353390 0.915031 O\n0.836886 0.646610 0.915031 O\n0.627957 0.432411 0.938112 O\n0.127957 0.567589 0.938112 O\n0.927346 0.136345 0.973679 O\n0.427346 0.863655 0.973679 O\n",
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"elements": [
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],
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"density": 3.0474379961959492,
"density_atomic": 0.07131327824565538,
"volume": 1065.7201838092494,
"volume_molar": 8.4446275758847,
"formula_full": "Li8 Cr12 Cu8 O48",
"formula_reduced": "Li2Cr3(CuO6)2",
"formula_anonymous": "A2B2C3D12",
"energy": -524.73592623,
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"updated_at": "2021-11-28T01:36:10.964000Z",
"spacegroup": 60
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{
"id": "mp-1209940",
"created_at": "2022-09-04T14:43:16.227607Z",
"structure_string": "Na1 Sm1 Cu2 F8\n1.0\n-2.747792 2.747792 5.236513\n2.747792 -2.747792 5.236513\n2.747792 2.747792 -5.236513\nNa Sm Cu F\n1 1 2 8\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Sm\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.436599 0.291557 0.482175 F\n0.809382 0.954423 0.517825 F\n0.291557 0.809382 0.854958 F\n0.190618 0.708443 0.145042 F\n0.954423 0.436599 0.145042 F\n0.563401 0.045577 0.854958 F\n0.045577 0.190618 0.482175 F\n0.708443 0.563401 0.517825 F\n",
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"density": 4.750394094716893,
"density_atomic": 0.075877210976715,
"volume": 158.1502515120453,
"volume_molar": 7.936692298624497,
"formula_full": "Na1 Sm1 Cu2 F8",
"formula_reduced": "NaSmCu2F8",
"formula_anonymous": "ABC2D8",
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"updated_at": "2021-11-28T01:36:06.084000Z",
"spacegroup": 97
},
{
"id": "mp-1112130",
"created_at": "2022-09-04T14:43:12.230437Z",
"structure_string": "Cs2 Rb1 Dy1 Cl6\n1.0\n0.000000 5.783499 5.783499\n5.783499 0.000000 5.783499\n5.783499 5.783499 0.000000\nCs Rb Dy Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Dy\n0.771675 0.228325 0.228325 Cl\n0.228325 0.228325 0.771675 Cl\n0.228325 0.771675 0.771675 Cl\n0.228325 0.771675 0.228325 Cl\n0.771675 0.228325 0.771675 Cl\n0.771675 0.771675 0.228325 Cl\n",
"nsites": 10,
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"elements": [
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"Dy",
"Cl"
],
"chemical_system": "Cl-Cs-Dy-Rb",
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"volume": 386.9029046225512,
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"formula_full": "Cs2 Rb1 Dy1 Cl6",
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"spacegroup": 225
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{
"id": "mp-40451",
"created_at": "2022-09-04T14:43:11.160127Z",
"structure_string": "Na2 Gd6 Ti4 Sb4 O28\n1.0\n7.323997 0.000000 0.000000\n0.000000 7.356838 0.000000\n0.000000 7.281607 10.378326\nNa Gd Ti Sb O\n2 6 4 4 28\ndirect\n0.500000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.267016 0.000000 0.750000 Gd\n0.732984 0.000000 0.250000 Gd\n0.254735 0.500000 0.750000 Gd\n0.745265 0.500000 0.250000 Gd\n0.000000 0.500000 0.000000 Gd\n0.000000 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.239182 0.000000 0.250000 Ti\n0.760818 0.000000 0.750000 Ti\n0.245898 0.500000 0.250000 Sb\n0.500000 0.000000 0.500000 Sb\n0.754102 0.500000 0.750000 Sb\n0.500000 0.000000 0.000000 Sb\n0.239811 0.632684 0.868813 O\n0.053481 0.073288 0.122315 O\n0.232288 0.678303 0.322299 O\n0.760189 0.632684 0.368813 O\n0.249285 0.076627 0.923088 O\n0.045497 0.676181 0.122635 O\n0.550282 0.057228 0.632166 O\n0.045497 0.323819 0.377365 O\n0.946519 0.073288 0.622315 O\n0.249285 0.923373 0.576912 O\n0.750715 0.076627 0.423088 O\n0.767712 0.678303 0.822299 O\n0.053481 0.926712 0.377685 O\n0.954503 0.676181 0.622635 O\n0.544833 0.670563 0.628590 O\n0.954503 0.323819 0.877365 O\n0.544833 0.329437 0.871410 O\n0.449718 0.057228 0.132166 O\n0.767712 0.321697 0.677701 O\n0.750715 0.923373 0.076912 O\n0.946519 0.926712 0.877685 O\n0.455167 0.670563 0.128590 O\n0.550282 0.942772 0.867834 O\n0.455167 0.329437 0.371410 O\n0.760189 0.367316 0.131187 O\n0.232288 0.321697 0.177701 O\n0.449718 0.942772 0.367834 O\n0.239811 0.367316 0.631187 O\n",
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"formula_full": "Na2 Gd6 Ti4 Sb4 O28",
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},
{
"id": "mp-1112121",
"created_at": "2022-09-04T14:43:18.245051Z",
"structure_string": "Cs2 Rb1 Sb1 Br6\n1.0\n0.000000 6.100958 6.100958\n6.100958 0.000000 6.100958\n6.100958 6.100958 0.000000\nCs Rb Sb Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Sb\n0.769058 0.230942 0.230942 Br\n0.230942 0.230942 0.769058 Br\n0.230942 0.769058 0.769058 Br\n0.230942 0.769058 0.230942 Br\n0.769058 0.230942 0.769058 Br\n0.769058 0.769058 0.230942 Br\n",
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"volume": 454.17591667192085,
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"formula_full": "Cs2 Rb1 Sb1 Br6",
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{
"id": "mp-555487",
"created_at": "2022-09-04T14:43:13.932766Z",
"structure_string": "Sn12 O24\n1.0\n4.806421 0.000000 0.000000\n0.000000 5.823709 0.000000\n0.000000 0.000000 16.101267\nSn O\n12 24\ndirect\n0.996976 0.343664 0.416044 Sn\n0.503024 0.156336 0.916044 Sn\n0.003024 0.343664 0.083956 Sn\n0.000000 0.020772 0.250000 Sn\n0.996976 0.656336 0.916044 Sn\n0.496976 0.843664 0.083956 Sn\n0.496976 0.156336 0.583956 Sn\n0.500000 0.479228 0.750000 Sn\n0.503024 0.843664 0.416044 Sn\n0.500000 0.520772 0.250000 Sn\n0.003024 0.656336 0.583956 Sn\n0.000000 0.979228 0.750000 Sn\n0.210856 0.934119 0.862199 O\n0.272886 0.205174 0.694730 O\n0.789144 0.934119 0.637801 O\n0.706251 0.123828 0.470511 O\n0.227114 0.294826 0.194730 O\n0.289144 0.434119 0.862199 O\n0.710856 0.565881 0.137801 O\n0.793749 0.376172 0.970511 O\n0.706251 0.876172 0.970511 O\n0.206251 0.623828 0.029489 O\n0.289144 0.565881 0.362199 O\n0.710856 0.434119 0.637801 O\n0.293749 0.123828 0.029489 O\n0.293749 0.876172 0.529489 O\n0.772886 0.705174 0.805270 O\n0.210856 0.065881 0.362199 O\n0.789144 0.065881 0.137801 O\n0.272886 0.794826 0.194730 O\n0.727114 0.205174 0.805270 O\n0.772886 0.294826 0.305270 O\n0.727114 0.794826 0.305270 O\n0.206251 0.376172 0.529489 O\n0.793749 0.623828 0.470511 O\n0.227114 0.705174 0.694730 O\n",
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{
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"structure_string": "La6 U2 Cl6 O12\n1.0\n4.802521 -8.318210 0.000000\n4.802521 8.318210 0.000000\n0.000000 0.000000 5.652287\nLa U Cl O\n6 2 6 12\ndirect\n0.089291 0.683867 0.750000 La\n0.316133 0.405425 0.750000 La\n0.683867 0.594575 0.250000 La\n0.405425 0.089291 0.250000 La\n0.910709 0.316133 0.250000 La\n0.594575 0.910709 0.750000 La\n0.666667 0.333333 0.750000 U\n0.333333 0.666667 0.250000 U\n0.808742 0.750566 0.750000 Cl\n0.249434 0.058176 0.750000 Cl\n0.941824 0.191258 0.750000 Cl\n0.191258 0.249434 0.250000 Cl\n0.750566 0.941824 0.250000 Cl\n0.058176 0.808742 0.250000 Cl\n0.152621 0.519206 0.009069 O\n0.480794 0.633415 0.009069 O\n0.366585 0.847379 0.490931 O\n0.519206 0.366585 0.509069 O\n0.633415 0.152621 0.509069 O\n0.480794 0.633415 0.490931 O\n0.847379 0.480794 0.990931 O\n0.152621 0.519206 0.490931 O\n0.847379 0.480794 0.509069 O\n0.366585 0.847379 0.009069 O\n0.519206 0.366585 0.990931 O\n0.633415 0.152621 0.990931 O\n",
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