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{
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"results": [
{
"id": "mp-1207849",
"created_at": "2022-09-04T14:47:23.175847Z",
"structure_string": "Y2 Mn1 Si2\n1.0\n2.891492 0.000000 0.000000\n0.000000 2.891492 0.000000\n0.000000 0.000000 13.764196\nY Mn Si\n2 1 2\ndirect\n0.500000 0.500000 0.623762 Y\n0.500000 0.500000 0.376238 Y\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.168140 Si\n0.500000 0.500000 0.831860 Si\n",
"nsites": 5,
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],
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"density": 4.169010463253224,
"density_atomic": 0.04344853784781004,
"volume": 115.07867117447815,
"volume_molar": 13.860399125729236,
"formula_full": "Y2 Mn1 Si2",
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{
"id": "mp-15108",
"created_at": "2022-09-04T14:47:22.467051Z",
"structure_string": "Rb8 Sn8 As8 O40\n1.0\n6.925120 0.000000 0.000000\n0.000000 11.120541 0.000000\n0.000000 0.000000 13.875815\nRb Sn As O\n8 8 8 40\ndirect\n0.779045 0.796266 0.378220 Rb\n0.279045 0.296266 0.121780 Rb\n0.720955 0.796266 0.878220 Rb\n0.310384 0.052533 0.888621 Rb\n0.810384 0.552533 0.611379 Rb\n0.689616 0.552533 0.111379 Rb\n0.189616 0.052533 0.388621 Rb\n0.220955 0.296266 0.621780 Rb\n0.746400 0.236634 0.750108 Sn\n0.253600 0.736634 0.249892 Sn\n0.753600 0.236634 0.250108 Sn\n0.501175 0.985189 0.626927 Sn\n0.498825 0.485189 0.373073 Sn\n0.998825 0.985189 0.126927 Sn\n0.001175 0.485189 0.873073 Sn\n0.246400 0.736634 0.749892 Sn\n0.997792 0.987468 0.676027 As\n0.002208 0.487468 0.323973 As\n0.502208 0.987468 0.176027 As\n0.497792 0.487468 0.823973 As\n0.166881 0.733848 0.002399 As\n0.833119 0.233848 0.997601 As\n0.333119 0.733848 0.502399 As\n0.666881 0.233848 0.497601 As\n0.467811 0.871578 0.256481 O\n0.532189 0.371578 0.743519 O\n0.032189 0.871578 0.756481 O\n0.967811 0.371578 0.243519 O\n0.971709 0.109966 0.751503 O\n0.028291 0.609966 0.248497 O\n0.528291 0.109966 0.251503 O\n0.471709 0.609966 0.748497 O\n0.047488 0.863227 0.231583 O\n0.952512 0.363227 0.768417 O\n0.452512 0.863227 0.731583 O\n0.547488 0.363227 0.268417 O\n0.531072 0.120230 0.722891 O\n0.468928 0.620230 0.277109 O\n0.968928 0.120230 0.222891 O\n0.816807 0.210165 0.400622 O\n0.031072 0.620230 0.777109 O\n0.303829 0.457906 0.897512 O\n0.803829 0.957906 0.602488 O\n0.196171 0.457906 0.397512 O\n0.192835 0.015779 0.602275 O\n0.807165 0.515779 0.397725 O\n0.307165 0.015779 0.102275 O\n0.692835 0.515779 0.897725 O\n0.509749 0.114546 0.511961 O\n0.490251 0.614546 0.488039 O\n0.990251 0.114546 0.011961 O\n0.009749 0.614546 0.988039 O\n0.019661 0.858879 0.014125 O\n0.980339 0.358879 0.985875 O\n0.480339 0.858879 0.514125 O\n0.519661 0.358879 0.485875 O\n0.811021 0.259486 0.596535 O\n0.188979 0.759486 0.403465 O\n0.688979 0.259486 0.096535 O\n0.311021 0.759486 0.903465 O\n0.316807 0.710165 0.099378 O\n0.683193 0.210165 0.900622 O\n0.183193 0.710165 0.599378 O\n0.696171 0.957906 0.102488 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Rb",
"Sn",
"As",
"O"
],
"chemical_system": "As-O-Rb-Sn",
"density": 4.464146267500521,
"density_atomic": 0.059891922515307165,
"volume": 1068.5915113785652,
"volume_molar": 10.055013275723221,
"formula_full": "Rb8 Sn8 As8 O40",
"formula_reduced": "RbSnAsO5",
"formula_anonymous": "ABCD5",
"energy": -404.65579001,
"energy_per_atom": -6.32274671890625,
"energy_above_hull": null,
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"energy_uncorrected": -377.17579001,
"band_gap": 2.0723000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005974,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.041000Z",
"spacegroup": 33
},
{
"id": "mp-24220",
"created_at": "2022-09-04T14:47:22.470830Z",
"structure_string": "Cs4 Fe2 H24 S4 O28\n1.0\n6.464856 0.049899 0.000000\n-2.692493 9.009475 0.000000\n0.000000 0.000000 13.014468\nCs Fe H S O\n4 2 24 4 28\ndirect\n0.352392 0.127322 0.356786 Cs\n0.647609 0.372678 0.856786 Cs\n0.647609 0.872678 0.643213 Cs\n0.352391 0.627322 0.143214 Cs\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.312595 0.525191 0.641370 H\n0.687406 0.974809 0.141371 H\n0.687406 0.474809 0.358630 H\n0.312595 0.025191 0.858630 H\n0.333962 0.399220 0.565575 H\n0.666037 0.100781 0.065576 H\n0.926016 0.218867 0.400915 H\n0.073983 0.281132 0.900915 H\n0.073983 0.781133 0.599085 H\n0.926017 0.718867 0.099085 H\n0.093291 0.738484 0.369541 H\n0.906709 0.761516 0.869541 H\n0.906708 0.261516 0.630459 H\n0.093291 0.238483 0.130459 H\n0.325253 0.714345 0.398936 H\n0.674747 0.785655 0.898936 H\n0.674746 0.285655 0.601065 H\n0.325253 0.214345 0.101064 H\n0.018972 0.157339 0.814931 H\n0.981027 0.342660 0.314931 H\n0.333963 0.899220 0.934424 H\n0.666037 0.600780 0.434424 H\n0.018972 0.657340 0.685069 H\n0.981028 0.842661 0.185069 H\n0.259159 0.605147 0.852458 S\n0.740840 0.894853 0.352458 S\n0.259159 0.105148 0.647542 S\n0.740840 0.394853 0.147542 S\n0.830133 0.836118 0.886958 O\n0.830135 0.336118 0.613042 O\n0.007515 0.823873 0.111598 O\n0.992485 0.676127 0.611599 O\n0.992485 0.176127 0.888402 O\n0.007514 0.323873 0.388402 O\n0.294069 0.993890 0.932048 O\n0.169866 0.163882 0.113042 O\n0.705931 0.006110 0.067952 O\n0.294068 0.493890 0.567952 O\n0.941389 0.858409 0.317278 O\n0.058612 0.641591 0.817278 O\n0.058612 0.141591 0.682723 O\n0.941389 0.358409 0.182723 O\n0.605821 0.768930 0.415616 O\n0.394179 0.731070 0.915616 O\n0.394178 0.231069 0.584385 O\n0.605822 0.268930 0.084385 O\n0.797216 0.030748 0.417028 O\n0.202785 0.469253 0.917028 O\n0.202785 0.969252 0.582971 O\n0.797214 0.530747 0.082971 O\n0.611805 0.915259 0.261432 O\n0.388195 0.584741 0.761432 O\n0.388196 0.084741 0.738569 O\n0.611805 0.415259 0.238569 O\n0.169867 0.663883 0.386958 O\n0.705931 0.506110 0.432048 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"Cs",
"Fe",
"H",
"S",
"O"
],
"chemical_system": "Cs-Fe-H-O-S",
"density": 2.7182866791817375,
"density_atomic": 0.08160303339285592,
"volume": 759.7756777192047,
"volume_molar": 7.3798001245958815,
"formula_full": "Cs4 Fe2 H24 S4 O28",
"formula_reduced": "Cs2FeH12(SO7)2",
"formula_anonymous": "AB2C2D12E14",
"energy": -357.77262698,
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"updated_at": "2021-11-28T01:38:03.534000Z",
"spacegroup": 14
},
{
"id": "mp-1213382",
"created_at": "2022-09-04T14:47:22.475528Z",
"structure_string": "Cs2 Pr2 Nb12 Br36\n1.0\n5.003985 -8.667157 0.000000\n5.003985 8.667157 0.000000\n0.000000 0.000000 18.694077\nCs Pr Nb Br\n2 2 12 36\ndirect\n0.333333 0.666667 0.750000 Cs\n0.666667 0.333333 0.250000 Cs\n0.666667 0.333333 0.750000 Pr\n0.333333 0.666667 0.250000 Pr\n0.850948 0.037577 0.564494 Nb\n0.149052 0.962423 0.435506 Nb\n0.962423 0.813371 0.564494 Nb\n0.850948 0.813371 0.935506 Nb\n0.037577 0.186629 0.435506 Nb\n0.149052 0.186629 0.064494 Nb\n0.186629 0.149052 0.564494 Nb\n0.962423 0.149052 0.935506 Nb\n0.813371 0.850948 0.435506 Nb\n0.037577 0.850948 0.064494 Nb\n0.186629 0.037577 0.935506 Nb\n0.813371 0.962423 0.064494 Nb\n0.636691 0.078817 0.658707 Br\n0.363309 0.921183 0.341293 Br\n0.921183 0.557875 0.658707 Br\n0.636691 0.557875 0.841293 Br\n0.078817 0.442125 0.341293 Br\n0.363309 0.442125 0.158707 Br\n0.442125 0.363309 0.658707 Br\n0.921183 0.363309 0.841293 Br\n0.557875 0.636691 0.341293 Br\n0.078817 0.636691 0.158707 Br\n0.442125 0.078817 0.841293 Br\n0.557875 0.921183 0.158707 Br\n0.045302 0.229748 0.658263 Br\n0.954698 0.770252 0.341737 Br\n0.770252 0.815554 0.658263 Br\n0.045302 0.815554 0.841737 Br\n0.229748 0.184446 0.341737 Br\n0.954698 0.184446 0.158263 Br\n0.184446 0.954698 0.658263 Br\n0.770252 0.954698 0.841737 Br\n0.815554 0.045302 0.341737 Br\n0.229748 0.045302 0.158263 Br\n0.184446 0.229748 0.841737 Br\n0.815554 0.770252 0.158263 Br\n0.273833 0.412653 0.500630 Br\n0.726167 0.587347 0.499370 Br\n0.587347 0.861180 0.500630 Br\n0.273833 0.861180 0.999370 Br\n0.412653 0.138820 0.499370 Br\n0.726167 0.138820 0.000630 Br\n0.138820 0.726167 0.500630 Br\n0.587347 0.726167 0.999370 Br\n0.861180 0.273833 0.499370 Br\n0.412653 0.273833 0.000630 Br\n0.138820 0.412653 0.999370 Br\n0.861180 0.587347 0.000630 Br\n",
"nsites": 52,
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"Br"
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"density": 4.648224216248251,
"density_atomic": 0.032068353180555995,
"volume": 1621.5363385585126,
"volume_molar": 18.779077073566114,
"formula_full": "Cs2 Pr2 Nb12 Br36",
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"updated_at": "2021-11-28T01:38:07.369000Z",
"spacegroup": 163
},
{
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"structure_string": "Pd2 O2\n1.0\n3.095951 0.000000 0.000000\n0.000000 3.095951 0.000000\n0.000000 0.000000 5.442299\nPd O\n2 2\ndirect\n0.000000 0.500000 0.500000 Pd\n0.500000 0.000000 0.000000 Pd\n0.000000 0.000000 0.750000 O\n0.000000 0.000000 0.250000 O\n",
"nsites": 4,
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"density": 7.793970983905127,
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"volume": 52.163960227595965,
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"formula_full": "Pd2 O2",
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"updated_at": "2021-11-28T01:38:05.365000Z",
"spacegroup": 131
},
{
"id": "mp-1217020",
"created_at": "2022-09-04T14:47:22.483539Z",
"structure_string": "Ti1 Al1 Fe2\n1.0\n2.931225 0.000000 0.000000\n0.000000 2.931225 0.000000\n0.000000 0.000000 5.757742\nTi Al Fe\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.248181 Fe\n0.500000 0.500000 0.751819 Fe\n",
"nsites": 4,
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"elements": [
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"density": 6.26133809113065,
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"formula_full": "Ti1 Al1 Fe2",
"formula_reduced": "TiAlFe2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:38:05.549000Z",
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},
{
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{
"id": "mp-16627",
"created_at": "2022-09-04T14:47:22.820352Z",
"structure_string": "Tm2 Al14 Au6\n1.0\n7.414153 -4.039522 0.000000\n7.414153 4.039522 0.000000\n5.213262 0.000000 6.641483\nTm Al Au\n2 14 6\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Tm\n0.930224 0.147229 0.333110 Al\n0.333110 0.930224 0.147229 Al\n0.147229 0.333110 0.930224 Al\n0.569776 0.166890 0.352771 Al\n0.352771 0.569776 0.166890 Al\n0.166890 0.352771 0.569776 Al\n0.069776 0.852771 0.666890 Al\n0.666890 0.069776 0.852771 Al\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.833110 0.647229 0.430224 Al\n0.647229 0.430224 0.833110 Al\n0.430224 0.833110 0.647229 Al\n0.852771 0.666890 0.069776 Al\n0.250000 0.574901 0.925099 Au\n0.925099 0.250000 0.574901 Au\n0.574901 0.925099 0.250000 Au\n0.750000 0.425099 0.074901 Au\n0.074901 0.750000 0.425099 Au\n0.425099 0.074901 0.750000 Au\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Tm",
"Al",
"Au"
],
"chemical_system": "Al-Au-Tm",
"density": 7.919970367921606,
"density_atomic": 0.05530139645530031,
"volume": 397.8199721915238,
"volume_molar": 10.889672134893829,
"formula_full": "Tm2 Al14 Au6",
"formula_reduced": "TmAl7Au3",
"formula_anonymous": "AB3C7",
"energy": -91.92762684000002,
"energy_per_atom": -4.178528492727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.92762684000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.007959,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:04.249000Z",
"spacegroup": 167
}
]
}