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{
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"results": [
{
"id": "mp-772150",
"created_at": "2022-09-04T14:46:13.982204Z",
"structure_string": "Li4 Ti26 O44\n1.0\n5.046488 -5.789175 0.000000\n5.046488 5.789175 0.000000\n0.000000 0.000000 14.056681\nLi Ti O\n4 26 44\ndirect\n0.665889 0.665889 0.912819 Li\n0.165889 0.165889 0.587181 Li\n0.834111 0.834111 0.412819 Li\n0.334111 0.334111 0.087181 Li\n0.056525 0.798892 0.177648 Ti\n0.201108 0.943475 0.822352 Ti\n0.238382 0.761618 0.500000 Ti\n0.074022 0.567394 0.651411 Ti\n0.432606 0.925978 0.348589 Ti\n0.067394 0.574022 0.848589 Ti\n0.425978 0.932606 0.151411 Ti\n0.261618 0.738382 0.000000 Ti\n0.298892 0.556525 0.322352 Ti\n0.443475 0.701108 0.677648 Ti\n0.000000 0.000000 0.000000 Ti\n0.337536 0.337536 0.838645 Ti\n0.837536 0.837536 0.661355 Ti\n0.500000 0.500000 0.500000 Ti\n0.662464 0.662464 0.161355 Ti\n0.162464 0.162464 0.338645 Ti\n0.701108 0.443475 0.677648 Ti\n0.556525 0.298892 0.322352 Ti\n0.738382 0.261618 0.000000 Ti\n0.574022 0.067394 0.848589 Ti\n0.932606 0.425978 0.151411 Ti\n0.925978 0.432606 0.348589 Ti\n0.567394 0.074022 0.651411 Ti\n0.761618 0.238382 0.500000 Ti\n0.943475 0.201108 0.822352 Ti\n0.798892 0.056525 0.177648 Ti\n0.025066 0.782104 0.578668 O\n0.217896 0.974934 0.421331 O\n0.037057 0.788717 0.919680 O\n0.211283 0.962943 0.080320 O\n0.101784 0.599075 0.090687 O\n0.400925 0.898216 0.909313 O\n0.224808 0.724808 0.750000 O\n0.275192 0.775192 0.250000 O\n0.099075 0.601784 0.409313 O\n0.398216 0.900925 0.590687 O\n0.118099 0.375835 0.754323 O\n0.124165 0.381901 0.254323 O\n0.618099 0.875835 0.745677 O\n0.624165 0.881901 0.245677 O\n0.288717 0.537057 0.580320 O\n0.462943 0.711283 0.419680 O\n0.282104 0.525066 0.921331 O\n0.474934 0.717896 0.078669 O\n0.155502 0.155502 0.904394 O\n0.496550 0.496550 0.755045 O\n0.996550 0.996550 0.744955 O\n0.655502 0.655502 0.595606 O\n0.344498 0.344498 0.404394 O\n0.503450 0.503450 0.244955 O\n0.844498 0.844498 0.095606 O\n0.003450 0.003450 0.255045 O\n0.525066 0.282104 0.921331 O\n0.717896 0.474934 0.078669 O\n0.537057 0.288717 0.580320 O\n0.711283 0.462943 0.419680 O\n0.875835 0.618099 0.745677 O\n0.881901 0.624165 0.245677 O\n0.375835 0.118099 0.754323 O\n0.381901 0.124165 0.254323 O\n0.900925 0.398216 0.590687 O\n0.601784 0.099075 0.409313 O\n0.724808 0.224808 0.750000 O\n0.775192 0.275192 0.250000 O\n0.898216 0.400925 0.909313 O\n0.599075 0.101784 0.090687 O\n0.788717 0.037057 0.919680 O\n0.962943 0.211283 0.080320 O\n0.782104 0.025066 0.578668 O\n0.974934 0.217896 0.421331 O\n",
"nsites": 74,
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"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 3.9955703113609946,
"density_atomic": 0.090097556345054,
"volume": 821.3319317629008,
"volume_molar": 6.684022302376897,
"formula_full": "Li4 Ti26 O44",
"formula_reduced": "Li2Ti13O22",
"formula_anonymous": "A2B13C22",
"energy": -670.30467345,
"energy_per_atom": -9.058171262837838,
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"updated_at": "2021-11-28T01:37:28.814000Z",
"spacegroup": 64
},
{
"id": "mp-1111509",
"created_at": "2022-09-04T14:46:20.112278Z",
"structure_string": "Na2 Ce1 Cu1 Cl6\n1.0\n0.000000 5.225069 5.225069\n5.225069 0.000000 5.225069\n5.225069 5.225069 0.000000\nNa Ce Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Cu\n0.739373 0.260627 0.260627 Cl\n0.260627 0.260627 0.739373 Cl\n0.260627 0.739373 0.739373 Cl\n0.260627 0.739373 0.260627 Cl\n0.739373 0.260627 0.739373 Cl\n0.739373 0.739373 0.260627 Cl\n",
"nsites": 10,
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"elements": [
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"Cl"
],
"chemical_system": "Ce-Cl-Cu-Na",
"density": 2.691056608908895,
"density_atomic": 0.03505047554128707,
"volume": 285.30283385800806,
"volume_molar": 17.181338247198187,
"formula_full": "Na2 Ce1 Cu1 Cl6",
"formula_reduced": "Na2CeCuCl6",
"formula_anonymous": "ABC2D6",
"energy": -42.58643157,
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"updated_at": "2021-11-28T01:37:24.121000Z",
"spacegroup": 225
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{
"id": "mp-684037",
"created_at": "2022-09-04T14:46:29.507769Z",
"structure_string": "K58 Na2 Hg96\n1.0\n17.405627 0.000000 0.000000\n0.000000 17.405627 0.000000\n0.000000 0.000000 17.405627\nK Na Hg\n58 2 96\ndirect\n0.500000 0.000000 0.500000 K\n0.295492 0.867584 0.000000 K\n0.867584 0.000000 0.704508 K\n0.687427 0.312573 0.687427 K\n0.204508 0.500000 0.367584 K\n0.187427 0.812573 0.187427 K\n0.187427 0.812573 0.812573 K\n0.312573 0.312573 0.687427 K\n0.795492 0.500000 0.632416 K\n0.000000 0.704508 0.132416 K\n0.500000 0.500000 0.000000 K\n0.704508 0.132416 0.000000 K\n0.000000 0.295492 0.867584 K\n0.312573 0.687427 0.687427 K\n0.000000 0.750000 0.500000 K\n0.867584 0.000000 0.295492 K\n0.632416 0.204508 0.500000 K\n0.250000 0.000000 0.500000 K\n0.000000 0.500000 0.750000 K\n0.812573 0.187427 0.812573 K\n0.000000 0.500000 0.500000 K\n0.812573 0.187427 0.187427 K\n0.500000 0.750000 0.000000 K\n0.187427 0.187427 0.812573 K\n0.132416 0.000000 0.295492 K\n0.687427 0.687427 0.312573 K\n0.500000 0.000000 0.250000 K\n0.500000 0.632416 0.795492 K\n0.250000 0.500000 0.000000 K\n0.500000 0.000000 0.750000 K\n0.312573 0.687427 0.312573 K\n0.632416 0.795492 0.500000 K\n0.500000 0.367584 0.795492 K\n0.295492 0.132416 0.000000 K\n0.500000 0.367584 0.204508 K\n0.500000 0.250000 0.000000 K\n0.132416 0.000000 0.704508 K\n0.704508 0.867584 0.000000 K\n0.000000 0.250000 0.500000 K\n0.000000 0.295492 0.132416 K\n0.187427 0.187427 0.187427 K\n0.500000 0.000000 0.000000 K\n0.000000 0.500000 0.250000 K\n0.000000 0.704508 0.867584 K\n0.500000 0.632416 0.204508 K\n0.687427 0.687427 0.687427 K\n0.812573 0.812573 0.812573 K\n0.687427 0.312573 0.312573 K\n0.795492 0.500000 0.367584 K\n0.750000 0.000000 0.500000 K\n0.812573 0.812573 0.187427 K\n0.000000 0.000000 0.500000 K\n0.312573 0.312573 0.312573 K\n0.000000 0.500000 0.000000 K\n0.204508 0.500000 0.632416 K\n0.750000 0.500000 0.000000 K\n0.367584 0.795492 0.500000 K\n0.367584 0.204508 0.500000 K\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.091628 0.841968 Hg\n0.403668 0.172774 0.828549 Hg\n0.903668 0.671451 0.672774 Hg\n0.903668 0.328549 0.327226 Hg\n0.672774 0.096332 0.671451 Hg\n0.500000 0.341968 0.408372 Hg\n0.500000 0.341968 0.591628 Hg\n0.827226 0.828549 0.596332 Hg\n0.327226 0.903668 0.671451 Hg\n0.328549 0.672774 0.903668 Hg\n0.341968 0.408372 0.500000 Hg\n0.596332 0.827226 0.828549 Hg\n0.658032 0.591628 0.500000 Hg\n0.828549 0.596332 0.172774 Hg\n0.000000 0.908372 0.841968 Hg\n0.500000 0.815047 0.664333 Hg\n0.815047 0.664333 0.500000 Hg\n0.596332 0.827226 0.171451 Hg\n0.096332 0.671451 0.327226 Hg\n0.596332 0.172774 0.171451 Hg\n0.000000 0.091628 0.158032 Hg\n0.671451 0.327226 0.903668 Hg\n0.596332 0.172774 0.828549 Hg\n0.096332 0.671451 0.672774 Hg\n0.000000 0.164333 0.684953 Hg\n0.828549 0.596332 0.827226 Hg\n0.327226 0.096332 0.671451 Hg\n0.408372 0.500000 0.658032 Hg\n0.903668 0.328549 0.672774 Hg\n0.171451 0.596332 0.172774 Hg\n0.403668 0.827226 0.828549 Hg\n0.591628 0.500000 0.341968 Hg\n0.096332 0.328549 0.672774 Hg\n0.684953 0.000000 0.164333 Hg\n0.172774 0.828549 0.596332 Hg\n0.171451 0.596332 0.827226 Hg\n0.315047 0.000000 0.164333 Hg\n0.184953 0.335667 0.500000 Hg\n0.403668 0.827226 0.171451 Hg\n0.671451 0.672774 0.903668 Hg\n0.664333 0.500000 0.815047 Hg\n0.328549 0.327226 0.903668 Hg\n0.184953 0.664333 0.500000 Hg\n0.658032 0.408372 0.500000 Hg\n0.671451 0.327226 0.096332 Hg\n0.903668 0.671451 0.327226 Hg\n0.671451 0.672774 0.096332 Hg\n0.672774 0.903668 0.671451 Hg\n0.000000 0.908372 0.158032 Hg\n0.091628 0.841968 0.000000 Hg\n0.158032 0.000000 0.091628 Hg\n0.664333 0.500000 0.184953 Hg\n0.835667 0.684953 0.000000 Hg\n0.828549 0.403668 0.827226 Hg\n0.091628 0.158032 0.000000 Hg\n0.408372 0.500000 0.341968 Hg\n0.841968 0.000000 0.091628 Hg\n0.335667 0.500000 0.815047 Hg\n0.500000 0.815047 0.335667 Hg\n0.815047 0.335667 0.500000 Hg\n0.672774 0.903668 0.328549 Hg\n0.827226 0.828549 0.403668 Hg\n0.908372 0.158032 0.000000 Hg\n0.328549 0.327226 0.096332 Hg\n0.827226 0.171451 0.596332 Hg\n0.684953 0.000000 0.835667 Hg\n0.096332 0.328549 0.327226 Hg\n0.827226 0.171451 0.403668 Hg\n0.500000 0.184953 0.664333 Hg\n0.500000 0.658032 0.591628 Hg\n0.327226 0.903668 0.328549 Hg\n0.328549 0.672774 0.096332 Hg\n0.835667 0.315047 0.000000 Hg\n0.591628 0.500000 0.658032 Hg\n0.164333 0.684953 0.000000 Hg\n0.171451 0.403668 0.827226 Hg\n0.828549 0.403668 0.172774 Hg\n0.341968 0.591628 0.500000 Hg\n0.172774 0.171451 0.596332 Hg\n0.500000 0.658032 0.408372 Hg\n0.172774 0.828549 0.403668 Hg\n0.500000 0.184953 0.335667 Hg\n0.403668 0.172774 0.171451 Hg\n0.000000 0.835667 0.315047 Hg\n0.000000 0.164333 0.315047 Hg\n0.335667 0.500000 0.184953 Hg\n0.164333 0.315047 0.000000 Hg\n0.327226 0.096332 0.328549 Hg\n0.172774 0.171451 0.403668 Hg\n0.672774 0.096332 0.328549 Hg\n0.315047 0.000000 0.835667 Hg\n0.908372 0.841968 0.000000 Hg\n0.000000 0.835667 0.684953 Hg\n0.171451 0.403668 0.172774 Hg\n0.841968 0.000000 0.908372 Hg\n0.158032 0.000000 0.908372 Hg\n",
"nsites": 156,
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"elements": [
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],
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"density": 6.7926101087928,
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"volume": 5273.136544553501,
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"formula_full": "K58 Na2 Hg96",
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"updated_at": "2021-11-28T01:37:40.282000Z",
"spacegroup": 223
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{
"id": "mp-1215601",
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"structure_string": "Zr4 Cr6 Si2\n1.0\n2.497376 -4.325583 0.000000\n2.497376 4.325583 0.000000\n0.000000 0.000000 8.408307\nZr Cr Si\n4 6 2\ndirect\n0.333333 0.666667 0.436322 Zr\n0.666667 0.333333 0.563678 Zr\n0.666667 0.333333 0.936322 Zr\n0.333333 0.666667 0.063678 Zr\n0.828443 0.171557 0.250000 Cr\n0.828443 0.656885 0.250000 Cr\n0.343115 0.171557 0.250000 Cr\n0.171557 0.828443 0.750000 Cr\n0.171557 0.343115 0.750000 Cr\n0.656885 0.828443 0.750000 Cr\n0.000000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n",
"nsites": 12,
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],
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"density": 6.700570247280206,
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"volume": 181.66327497502027,
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"formula_full": "Zr4 Cr6 Si2",
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"formula_anonymous": "AB2C3",
"energy": -106.51966755,
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{
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"structure_string": "Eu1 N1\n1.0\n3.110188 0.000000 1.795668\n1.036729 2.932313 1.795668\n0.000000 0.000000 3.591335\nEu N\n1 1\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 N\n",
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{
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"structure_string": "Fe8 Si2 O18\n1.0\n15.188377 -2.678410 0.000000\n15.188377 2.678410 0.000000\n14.716050 0.000000 4.615034\nFe Si O\n8 2 18\ndirect\n0.085058 0.410301 0.752587 Fe\n0.752587 0.085058 0.410301 Fe\n0.410301 0.752587 0.085058 Fe\n0.847449 0.847449 0.847449 Fe\n0.347897 0.347897 0.347897 Fe\n0.246561 0.920799 0.579938 Fe\n0.579938 0.246561 0.920799 Fe\n0.920799 0.579938 0.246561 Fe\n0.683410 0.683410 0.683410 Si\n0.516719 0.516719 0.516719 Si\n0.721112 0.721112 0.721112 O\n0.554412 0.554412 0.554412 O\n0.276373 0.611708 0.915880 O\n0.915880 0.276373 0.611708 O\n0.611708 0.915880 0.276373 O\n0.891188 0.891188 0.891188 O\n0.062619 0.062619 0.062619 O\n0.201198 0.543565 0.771222 O\n0.771222 0.201198 0.543565 O\n0.543565 0.771222 0.201198 O\n0.976484 0.631504 0.407760 O\n0.407760 0.976484 0.631504 O\n0.631504 0.407760 0.976484 O\n0.092173 0.757589 0.454826 O\n0.454826 0.092173 0.757589 O\n0.757589 0.454826 0.092173 O\n0.391502 0.391502 0.391502 O\n0.229167 0.229167 0.229167 O\n",
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"volume": 375.4856350461182,
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"formula_full": "Fe8 Si2 O18",
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{
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"structure_string": "Yb4 Cu4\n1.0\n4.275581 0.000000 0.000000\n0.000000 5.596772 0.000000\n0.000000 0.000000 7.254957\nYb Cu\n4 4\ndirect\n0.250000 0.131479 0.180588 Yb\n0.750000 0.868521 0.819412 Yb\n0.750000 0.631479 0.319412 Yb\n0.250000 0.368521 0.680588 Yb\n0.250000 0.614860 0.032972 Cu\n0.750000 0.385140 0.967028 Cu\n0.750000 0.114860 0.467028 Cu\n0.250000 0.885140 0.532972 Cu\n",
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{
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