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{
"id": "mp-679997",
"created_at": "2022-09-04T14:46:53.229775Z",
"structure_string": "Cs4 Ag8 B60 O96\n1.0\n5.192398 0.000000 0.000000\n0.000000 17.991860 0.000000\n0.000000 0.000000 22.428537\nCs Ag B O\n4 8 60 96\ndirect\n0.531960 0.673943 0.919501 Cs\n0.468040 0.173943 0.580499 Cs\n0.468040 0.826057 0.419501 Cs\n0.531960 0.326057 0.080499 Cs\n0.952452 0.668415 0.183297 Ag\n0.555280 0.951954 0.119547 Ag\n0.047548 0.168415 0.316703 Ag\n0.444720 0.451954 0.380453 Ag\n0.444720 0.548046 0.619547 Ag\n0.952452 0.331585 0.816703 Ag\n0.047548 0.831585 0.683297 Ag\n0.555280 0.048046 0.880453 Ag\n0.266546 0.711182 0.579492 B\n0.421422 0.474116 0.804232 B\n0.807949 0.500000 0.000000 B\n0.135414 0.433065 0.233872 B\n0.864586 0.066935 0.733872 B\n0.734286 0.460596 0.897064 B\n0.135414 0.566935 0.766128 B\n0.143407 0.556107 0.282929 B\n0.826563 0.673942 0.750694 B\n0.515948 0.738689 0.271036 B\n0.733454 0.788818 0.079492 B\n0.790468 0.882364 0.882842 B\n0.438127 0.102978 0.038347 B\n0.393729 0.698030 0.080033 B\n0.790468 0.117636 0.117158 B\n0.421422 0.525884 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B\n0.578578 0.025884 0.304232 B\n0.606271 0.198030 0.419967 B\n0.733454 0.211182 0.920508 B\n0.830750 0.500000 0.500000 B\n0.265714 0.039404 0.397064 B\n0.441979 0.783380 0.167257 B\n0.854797 0.342455 0.677437 B\n0.072023 0.597389 0.045764 B\n0.209532 0.382364 0.617158 B\n0.515948 0.261311 0.728964 B\n0.558021 0.283380 0.332743 B\n0.365648 0.221087 0.440179 O\n0.675173 0.076201 0.264952 O\n0.337919 0.452159 0.195259 O\n0.921956 0.608528 0.279157 O\n0.600132 0.255865 0.786406 O\n0.620678 0.824792 0.127191 O\n0.662081 0.047841 0.695259 O\n0.298192 0.725678 0.132084 O\n0.653934 0.467374 0.546970 O\n0.724327 0.064538 0.157844 O\n0.349946 0.793907 0.816986 O\n0.650054 0.706093 0.316986 O\n0.269749 0.351230 0.957232 O\n0.078044 0.891472 0.779157 O\n0.644255 0.866111 0.932152 O\n0.662081 0.952159 0.304741 O\n0.324827 0.576201 0.235048 O\n0.346066 0.967374 0.953030 O\n0.701808 0.774322 0.632084 O\n0.023950 0.635027 0.777352 O\n0.976050 0.864973 0.277352 O\n0.730251 0.148770 0.457232 O\n0.675173 0.923799 0.735048 O\n0.354637 0.002579 0.445425 O\n0.677864 0.649632 0.503029 O\n0.055597 0.686518 0.549853 O\n0.701808 0.225678 0.367916 O\n0.025024 0.932653 0.495337 O\n0.989552 0.338846 0.624000 O\n0.051131 0.520372 0.722897 O\n0.644255 0.133889 0.067848 O\n0.287857 0.773367 0.288317 O\n0.023950 0.364973 0.222648 O\n0.730251 0.851230 0.542768 O\n0.650054 0.293907 0.683014 O\n0.976050 0.135027 0.722648 O\n0.944403 0.813482 0.049853 O\n0.275673 0.435462 0.657844 O\n0.275673 0.564538 0.342156 O\n0.677864 0.350368 0.496971 O\n0.974976 0.432653 0.004663 O\n0.379322 0.675208 0.627191 O\n0.007211 0.056908 0.972219 O\n0.992789 0.443092 0.472219 O\n0.365648 0.778913 0.559821 O\n0.607289 0.548772 0.156027 O\n0.354637 0.997421 0.554575 O\n0.269749 0.648770 0.042768 O\n0.948869 0.979628 0.222897 O\n0.712143 0.273367 0.211683 O\n0.379322 0.324792 0.372809 O\n0.028105 0.922407 0.601347 O\n0.974976 0.567347 0.995337 O\n0.010448 0.161154 0.124000 O\n0.322136 0.850368 0.003029 O\n0.944403 0.186518 0.950147 O\n0.634352 0.721087 0.059821 O\n0.600132 0.744135 0.213594 O\n0.349946 0.206093 0.183014 O\n0.355745 0.366111 0.567848 O\n0.653934 0.532626 0.453030 O\n0.740341 0.664808 0.693853 O\n0.028105 0.077593 0.398653 O\n0.971896 0.577593 0.101347 O\n0.007211 0.943092 0.027781 O\n0.259659 0.164808 0.806147 O\n0.921956 0.391472 0.720843 O\n0.992789 0.556908 0.527781 O\n0.724327 0.935462 0.842156 O\n0.399868 0.244135 0.286406 O\n0.355745 0.633889 0.432152 O\n0.645363 0.502579 0.054575 O\n0.010448 0.838846 0.876000 O\n0.298192 0.274322 0.867916 O\n0.324827 0.423799 0.764952 O\n0.055597 0.313482 0.450147 O\n0.287857 0.226633 0.711683 O\n0.607289 0.451228 0.843973 O\n0.948869 0.020372 0.777103 O\n0.989552 0.661154 0.376000 O\n0.051131 0.479628 0.277103 O\n0.620678 0.175208 0.872809 O\n0.259659 0.835192 0.193853 O\n0.645363 0.497421 0.945425 O\n0.337919 0.547841 0.804741 O\n0.399868 0.755865 0.713594 O\n0.634352 0.278913 0.940179 O\n0.078044 0.108528 0.220843 O\n0.322136 0.149632 0.996971 O\n0.712143 0.726633 0.788317 O\n0.971896 0.422407 0.898653 O\n0.740341 0.335192 0.306147 O\n0.392711 0.951228 0.656027 O\n0.346066 0.032626 0.046970 O\n0.025024 0.067347 0.504663 O\n0.392711 0.048772 0.343973 O\n",
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"elements": [
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],
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"density": 2.8365237088664337,
"density_atomic": 0.0801796763670835,
"volume": 2095.294064681081,
"volume_molar": 7.510807018513105,
"formula_full": "Cs4 Ag8 B60 O96",
"formula_reduced": "CsAg2(B5O8)3",
"formula_anonymous": "AB2C15D24",
"energy": -1348.62398285,
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"updated_at": "2021-11-28T01:37:37.814000Z",
"spacegroup": 18
},
{
"id": "mp-4881",
"created_at": "2022-09-04T14:46:53.230988Z",
"structure_string": "Er1 Si2 Ni2\n1.0\n-1.976297 1.976297 4.757220\n1.976297 -1.976297 4.757220\n1.976297 1.976297 -4.757220\nEr Si Ni\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.625827 0.625827 0.000000 Si\n0.374173 0.374173 0.000000 Si\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n",
"nsites": 5,
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"elements": [
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"density": 7.614693755606424,
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"volume": 74.3220448671252,
"volume_molar": 8.951556315217267,
"formula_full": "Er1 Si2 Ni2",
"formula_reduced": "Er(SiNi)2",
"formula_anonymous": "AB2C2",
"energy": -31.1124206,
"energy_per_atom": -6.22248412,
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"updated_at": "2021-11-28T01:37:44.834000Z",
"spacegroup": 139
},
{
"id": "mp-549705",
"created_at": "2022-09-04T14:46:53.233379Z",
"structure_string": "Sr3 Co2 Cl2 O5\n1.0\n3.868164 0.000000 0.000000\n0.000000 3.868164 0.000000\n-1.934082 -1.934082 12.317000\nSr Co Cl O\n3 2 2 5\ndirect\n0.845844 0.845844 0.691687 Sr\n0.153763 0.153763 0.307526 Sr\n0.001254 0.001254 0.002508 Sr\n0.574438 0.574438 0.148877 Co\n0.423421 0.423421 0.846842 Co\n0.295744 0.295744 0.591487 Cl\n0.703423 0.703423 0.406845 Cl\n0.413668 0.913668 0.827337 O\n0.587124 0.087124 0.174249 O\n0.913668 0.413668 0.827337 O\n0.500610 0.500610 0.001219 O\n0.087124 0.587124 0.174249 O\n",
"nsites": 12,
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"elements": [
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"Cl",
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],
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"density": 4.790086770179596,
"density_atomic": 0.06511282634529454,
"volume": 184.29548636644606,
"volume_molar": 9.248778002761657,
"formula_full": "Sr3 Co2 Cl2 O5",
"formula_reduced": "Sr3Co2Cl2O5",
"formula_anonymous": "A2B2C3D5",
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"spacegroup": 107
},
{
"id": "mp-1218672",
"created_at": "2022-09-04T14:46:53.235396Z",
"structure_string": "Sr4 Ce1 Mn5 O15\n1.0\n2.754091 8.274326 0.000000\n-2.754091 8.274326 0.000000\n0.000000 1.819536 6.463066\nSr Ce Mn O\n4 1 5 15\ndirect\n0.399242 0.399242 0.397699 Sr\n0.801392 0.801392 0.799832 Sr\n0.198608 0.198608 0.200168 Sr\n0.600758 0.600758 0.602301 Sr\n0.000000 0.000000 0.000000 Ce\n0.000000 0.000000 0.500000 Mn\n0.200454 0.200454 0.698500 Mn\n0.600080 0.600080 0.100164 Mn\n0.399920 0.399920 0.899836 Mn\n0.799546 0.799546 0.301500 Mn\n0.711659 0.194227 0.711430 O\n0.899426 0.379574 0.904518 O\n0.288341 0.805773 0.288570 O\n0.100574 0.620426 0.095482 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.702090 0.702090 0.187587 O\n0.096058 0.096058 0.611376 O\n0.903942 0.903942 0.388624 O\n0.297910 0.297910 0.812413 O\n0.000000 0.500000 0.500000 O\n0.194227 0.711659 0.711430 O\n0.620426 0.100574 0.095482 O\n0.379574 0.899426 0.904518 O\n0.805773 0.288341 0.288570 O\n",
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"density_atomic": 0.08487123238094098,
"volume": 294.56388576742404,
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"formula_full": "Sr4 Ce1 Mn5 O15",
"formula_reduced": "Sr4CeMn5O15",
"formula_anonymous": "AB4C5D15",
"energy": -197.90140061,
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"spacegroup": 12
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{
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"created_at": "2022-09-04T14:46:53.241989Z",
"structure_string": "Mg2 Si2 O6\n1.0\n4.780523 -2.393366 0.000000\n4.780523 2.393366 0.000000\n3.582286 0.000000 3.968480\nMg Si O\n2 2 6\ndirect\n0.360424 0.360424 0.360424 Mg\n0.639576 0.639576 0.639576 Mg\n0.157903 0.157903 0.157903 Si\n0.842097 0.842097 0.842097 Si\n0.796564 0.044913 0.437887 O\n0.437887 0.796564 0.044913 O\n0.044913 0.437887 0.796564 O\n0.203436 0.955087 0.562113 O\n0.955087 0.562113 0.203436 O\n0.562113 0.203436 0.955087 O\n",
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"density_atomic": 0.11011875160144917,
"volume": 90.81105492543924,
"volume_molar": 5.468769553250864,
"formula_full": "Mg2 Si2 O6",
"formula_reduced": "MgSiO3",
"formula_anonymous": "ABC3",
"energy": -74.93899267,
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"spacegroup": 148
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{
"id": "mp-1101471",
"created_at": "2022-09-04T14:46:53.196512Z",
"structure_string": "Rb8 Fe4 O16\n1.0\n8.133966 0.000000 0.000000\n0.000000 6.132988 0.000000\n0.000000 0.000000 10.848485\nRb Fe O\n8 4 16\ndirect\n0.013254 0.750000 0.194835 Rb\n0.166211 0.250000 0.411843 Rb\n0.333789 0.750000 0.911843 Rb\n0.486746 0.250000 0.694835 Rb\n0.513254 0.750000 0.305165 Rb\n0.666211 0.250000 0.088157 Rb\n0.833789 0.750000 0.588157 Rb\n0.986746 0.250000 0.805165 Rb\n0.232672 0.250000 0.079258 Fe\n0.267328 0.750000 0.579258 Fe\n0.732672 0.250000 0.420742 Fe\n0.767328 0.750000 0.920742 Fe\n0.028950 0.250000 0.084973 O\n0.193912 0.528269 0.648503 O\n0.193912 0.971731 0.648503 O\n0.202993 0.750000 0.432892 O\n0.297007 0.250000 0.932892 O\n0.306088 0.028269 0.148503 O\n0.306088 0.471731 0.148503 O\n0.471050 0.750000 0.584973 O\n0.528950 0.250000 0.415027 O\n0.693912 0.528269 0.851497 O\n0.693912 0.971731 0.851497 O\n0.702993 0.750000 0.067108 O\n0.797007 0.250000 0.567108 O\n0.806088 0.028269 0.351497 O\n0.806088 0.471731 0.351497 O\n0.971050 0.750000 0.915027 O\n",
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"formula_full": "Rb8 Fe4 O16",
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{
"id": "mp-1019324",
"created_at": "2022-09-04T14:46:53.208604Z",
"structure_string": "Tb2 Te4\n1.0\n4.455227 0.000000 0.000000\n0.000000 4.455227 0.000000\n0.000000 0.000000 8.942021\nTb Te\n2 4\ndirect\n0.000000 0.500000 0.728429 Tb\n0.500000 0.000000 0.271571 Tb\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.000000 Te\n0.000000 0.500000 0.371564 Te\n0.500000 0.000000 0.628436 Te\n",
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"formula_full": "Tb2 Te4",
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"spacegroup": 129
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{
"id": "mp-675450",
"created_at": "2022-09-04T14:46:53.212629Z",
"structure_string": "Ba1 Bi4 O7\n1.0\n2.232264 7.465456 0.000000\n-2.232264 7.465456 0.000000\n0.000000 1.431944 8.646135\nBa Bi O\n1 4 7\ndirect\n0.480231 0.480231 0.298479 Ba\n0.396732 0.396732 0.929206 Bi\n0.877464 0.877464 0.622368 Bi\n0.142686 0.142686 0.542764 Bi\n0.743425 0.743425 0.239133 Bi\n0.402379 0.402379 0.668945 O\n0.011797 0.011797 0.480055 O\n0.652738 0.652738 0.464051 O\n0.869268 0.869268 0.304540 O\n0.217720 0.217720 0.313207 O\n0.517489 0.517489 0.005942 O\n0.904648 0.904648 0.854239 O\n",
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