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{
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"results": [
{
"id": "mp-1192457",
"created_at": "2022-09-04T14:46:52.418680Z",
"structure_string": "Sb2 Ir2 Xe2 F24\n1.0\n10.830275 3.086246 0.000000\n-10.830275 3.086246 0.000000\n0.000000 0.018860 8.252766\nSb Ir Xe F\n2 2 2 24\ndirect\n0.285115 0.450819 0.030070 Sb\n0.450819 0.285115 0.530070 Sb\n0.378274 0.870719 0.964645 Ir\n0.870719 0.378274 0.464645 Ir\n0.966733 0.776824 0.029922 Xe\n0.776824 0.966733 0.529922 Xe\n0.351920 0.343185 0.044529 F\n0.343185 0.351920 0.544529 F\n0.516835 0.678133 0.876086 F\n0.678133 0.516835 0.376086 F\n0.040549 0.238604 0.179055 F\n0.238604 0.040549 0.679055 F\n0.076624 0.254199 0.857440 F\n0.254199 0.076624 0.357440 F\n0.477305 0.660078 0.203233 F\n0.660078 0.477305 0.703233 F\n0.215099 0.576635 0.007760 F\n0.576635 0.215099 0.507760 F\n0.393665 0.842785 0.744870 F\n0.842785 0.393665 0.244870 F\n0.340497 0.877792 0.182900 F\n0.877792 0.340497 0.682900 F\n0.658372 0.036269 0.006914 F\n0.036269 0.658372 0.506914 F\n0.519573 0.137905 0.923919 F\n0.137905 0.519573 0.423919 F\n0.077411 0.691153 0.924266 F\n0.691153 0.077411 0.424266 F\n0.860072 0.839213 0.125291 F\n0.839213 0.860072 0.625291 F\n",
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"formula_full": "Sb2 Ir2 Xe2 F24",
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"spacegroup": 9
},
{
"id": "mp-676348",
"created_at": "2022-09-04T14:48:07.951261Z",
"structure_string": "Nb1 Ag7 S6\n1.0\n7.552121 0.000000 0.000000\n-3.615692 6.654756 0.000000\n-3.561398 -2.267437 6.371204\nNb Ag S\n1 7 6\ndirect\n0.981604 0.486047 0.504500 Nb\n0.881638 0.258947 0.888965 Ag\n0.454223 0.196414 0.086297 Ag\n0.063765 0.714028 0.063848 Ag\n0.634574 0.635670 0.676083 Ag\n0.084541 0.195746 0.305950 Ag\n0.094097 0.973247 0.614551 Ag\n0.426578 0.013686 0.495573 Ag\n0.015746 0.009309 0.978755 S\n0.520079 0.288858 0.776570 S\n0.742382 0.112403 0.369247 S\n0.730457 0.606366 0.384492 S\n0.206743 0.591653 0.860121 S\n0.245570 0.613625 0.387048 S\n",
"nsites": 14,
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"elements": [
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"density": 5.395303858103122,
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"volume": 320.2009286208572,
"volume_molar": 13.773536168839392,
"formula_full": "Nb1 Ag7 S6",
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"formula_anonymous": "AB6C7",
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"updated_at": "2021-11-28T01:38:29.763000Z",
"spacegroup": 1
},
{
"id": "mp-1248087",
"created_at": "2022-09-04T14:40:29.843948Z",
"structure_string": "Si6 Ag2\n1.0\n5.349173 0.138156 -1.137932\n-2.563601 4.810195 1.123802\n-0.853604 0.490733 5.375567\nSi Ag\n6 2\ndirect\n0.142785 0.292524 0.248911 Si\n0.714142 0.855467 0.249865 Si\n0.214257 0.784217 0.233947 Si\n0.857122 0.707304 0.751438 Si\n0.286160 0.144539 0.750427 Si\n0.785911 0.215681 0.765881 Si\n0.351665 0.654222 0.769878 Ag\n0.647956 0.346047 0.229657 Ag\n",
"nsites": 8,
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"elements": [
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"density": 4.765314340794717,
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"volume": 133.89696762610626,
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"formula_full": "Si6 Ag2",
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"formula_anonymous": "AB3",
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"updated_at": "2021-11-28T01:35:01.171000Z",
"spacegroup": 12
},
{
"id": "mp-1225325",
"created_at": "2022-09-04T14:43:08.431688Z",
"structure_string": "Dy2 Ga3 Cu1\n1.0\n2.185248 -3.784960 0.000000\n2.185248 3.784960 0.000000\n0.000000 0.000000 7.192749\nDy Ga Cu\n2 3 1\ndirect\n0.333333 0.666667 0.730977 Dy\n0.333333 0.666667 0.260737 Dy\n0.666667 0.333333 0.475592 Ga\n0.666667 0.333333 0.045494 Ga\n0.000000 0.000000 0.950691 Ga\n0.000000 0.000000 0.536510 Cu\n",
"nsites": 6,
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"chemical_system": "Cu-Dy-Ga",
"density": 8.341733783150744,
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"volume": 118.9835511410833,
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"formula_full": "Dy2 Ga3 Cu1",
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"formula_anonymous": "AB2C3",
"energy": -25.983019559999995,
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"updated_at": "2021-11-28T01:36:05.472000Z",
"spacegroup": 156
},
{
"id": "mp-7462",
"created_at": "2022-09-04T14:39:41.342166Z",
"structure_string": "Hg4 Se2 O8\n1.0\n4.846050 0.000000 0.000000\n0.000000 6.428654 0.000000\n0.000000 0.349327 8.858929\nHg Se O\n4 2 8\ndirect\n0.072330 0.190267 0.521788 Hg\n0.072330 0.809733 0.978212 Hg\n0.927670 0.809733 0.478212 Hg\n0.927670 0.190267 0.021788 Hg\n0.442992 0.500000 0.750000 Se\n0.557008 0.500000 0.250000 Se\n0.771268 0.505370 0.404370 O\n0.771268 0.494630 0.095630 O\n0.228732 0.494630 0.595630 O\n0.228732 0.505370 0.904370 O\n0.379444 0.720024 0.236145 O\n0.379444 0.279976 0.263855 O\n0.620556 0.720024 0.736145 O\n0.620556 0.279976 0.763855 O\n",
"nsites": 14,
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"elements": [
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"Se",
"O"
],
"chemical_system": "Hg-O-Se",
"density": 6.547849158813739,
"density_atomic": 0.05072696414707524,
"volume": 275.98734194715644,
"volume_molar": 11.871675865600205,
"formula_full": "Hg4 Se2 O8",
"formula_reduced": "Hg2SeO4",
"formula_anonymous": "AB2C4",
"energy": -60.62531983000001,
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"updated_at": "2021-11-28T01:34:37.485000Z",
"spacegroup": 13
},
{
"id": "mp-1223033",
"created_at": "2022-09-04T14:45:27.970985Z",
"structure_string": "La2 Ag2 Sn2\n1.0\n2.455331 -4.252758 0.000000\n2.455331 4.252758 0.000000\n0.000000 0.000000 8.124470\nLa Ag Sn\n2 2 2\ndirect\n0.000000 0.000000 0.262481 La\n0.000000 0.000000 0.737519 La\n0.666667 0.333333 0.492823 Ag\n0.333333 0.666667 0.507177 Ag\n0.333333 0.666667 0.959608 Sn\n0.666667 0.333333 0.040392 Sn\n",
"nsites": 6,
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"elements": [
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"Ag",
"Sn"
],
"chemical_system": "Ag-La-Sn",
"density": 7.153874515631155,
"density_atomic": 0.035362706624399165,
"volume": 169.67027054032644,
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"formula_full": "La2 Ag2 Sn2",
"formula_reduced": "LaAgSn",
"formula_anonymous": "ABC",
"energy": -25.980810310000003,
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"updated_at": "2021-11-28T01:37:03.728000Z",
"spacegroup": 164
},
{
"id": "mp-1112279",
"created_at": "2022-09-04T14:41:33.115330Z",
"structure_string": "K2 Ag1 Pd1 F6\n1.0\n0.000000 4.381326 4.381326\n4.381326 0.000000 4.381326\n4.381326 4.381326 0.000000\nK Ag Pd F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Pd\n0.761311 0.238689 0.238689 F\n0.238689 0.238689 0.761311 F\n0.238689 0.761311 0.761311 F\n0.238689 0.761311 0.238689 F\n0.761311 0.238689 0.761311 F\n0.761311 0.761311 0.238689 F\n",
"nsites": 10,
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"elements": [
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"Ag",
"Pd",
"F"
],
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"density": 4.012697943152084,
"density_atomic": 0.05945019698109864,
"volume": 168.2080212985562,
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"formula_full": "K2 Ag1 Pd1 F6",
"formula_reduced": "K2AgPdF6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "mp-1191979",
"created_at": "2022-09-04T14:42:41.141508Z",
"structure_string": "Rb4 Tl4 F16\n1.0\n6.338922 0.000000 0.000000\n0.000000 8.451161 0.000000\n0.000000 0.000000 8.626718\nRb Tl F\n4 4 16\ndirect\n0.492111 0.693806 0.764843 Rb\n0.507889 0.306194 0.264843 Rb\n0.492111 0.806194 0.264843 Rb\n0.507889 0.193806 0.764843 Rb\n0.000248 0.506778 0.012541 Tl\n0.999752 0.493222 0.512541 Tl\n0.000248 0.993222 0.512541 Tl\n0.999752 0.006778 0.012541 Tl\n0.138602 0.757326 0.021630 F\n0.861398 0.242674 0.521630 F\n0.138602 0.742674 0.521630 F\n0.861398 0.257326 0.021630 F\n0.891494 0.517498 0.761899 F\n0.108506 0.482502 0.261899 F\n0.891494 0.982502 0.261899 F\n0.108506 0.017498 0.761899 F\n0.302894 0.436191 0.945231 F\n0.697106 0.563809 0.445231 F\n0.302894 0.063809 0.445231 F\n0.697106 0.936191 0.945231 F\n0.697652 0.586880 0.073857 F\n0.302348 0.413120 0.573857 F\n0.697652 0.913120 0.573857 F\n0.302348 0.086880 0.073857 F\n",
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"spacegroup": 29
},
{
"id": "mp-1245972",
"created_at": "2022-09-04T14:46:13.573790Z",
"structure_string": "Na4 Pb4 N4\n1.0\n11.500066 0.000000 0.000000\n0.000000 3.487942 0.000000\n0.000000 0.000000 6.271675\nNa Pb N\n4 4 4\ndirect\n0.605502 0.250000 0.996057 Na\n0.105502 0.250000 0.503943 Na\n0.394498 0.750000 0.003943 Na\n0.894498 0.750000 0.496057 Na\n0.623646 0.250000 0.518449 Pb\n0.123646 0.250000 0.981551 Pb\n0.376354 0.750000 0.481551 Pb\n0.876354 0.750000 0.018449 Pb\n0.961674 0.250000 0.211899 N\n0.461674 0.250000 0.288101 N\n0.038326 0.750000 0.788101 N\n0.538326 0.750000 0.711899 N\n",
"nsites": 12,
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"density_atomic": 0.04770106919894802,
"volume": 251.56668815852544,
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"formula_full": "Na4 Pb4 N4",
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"formula_anonymous": "ABC",
"energy": -51.960619660000006,
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"updated_at": "2021-11-28T01:37:29.400000Z",
"spacegroup": 62
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{
"id": "mp-567864",
"created_at": "2022-09-04T14:48:21.734922Z",
"structure_string": "Tl4 Bi4 P8 Se24\n1.0\n7.679053 0.000000 0.000000\n0.000000 12.633513 0.000000\n0.000000 5.147855 11.775847\nTl Bi P Se\n4 4 8 24\ndirect\n0.923263 0.151980 0.578980 Tl\n0.576737 0.651980 0.578980 Tl\n0.423263 0.348020 0.421020 Tl\n0.076737 0.848020 0.421020 Tl\n0.847513 0.660794 0.121000 Bi\n0.347513 0.839206 0.879000 Bi\n0.652487 0.160794 0.121000 Bi\n0.152487 0.339206 0.879000 Bi\n0.091225 0.693922 0.762919 P\n0.591225 0.806078 0.237081 P\n0.408775 0.193922 0.762919 P\n0.870101 0.814028 0.764219 P\n0.129899 0.185972 0.235781 P\n0.370101 0.685972 0.235781 P\n0.908775 0.306078 0.237081 P\n0.629899 0.314028 0.764219 P\n0.799744 0.684972 0.335824 Se\n0.681738 0.694781 0.888801 Se\n0.700256 0.184972 0.335824 Se\n0.265496 0.602301 0.406888 Se\n0.734504 0.397699 0.593112 Se\n0.685972 0.883389 0.057539 Se\n0.006143 0.427932 0.305347 Se\n0.765496 0.897699 0.593112 Se\n0.993857 0.572068 0.694653 Se\n0.314028 0.116611 0.942461 Se\n0.234504 0.102301 0.406888 Se\n0.493413 0.564236 0.169162 Se\n0.318262 0.305219 0.111199 Se\n0.506143 0.072068 0.694653 Se\n0.814028 0.383389 0.057539 Se\n0.493857 0.927932 0.305347 Se\n0.506587 0.435764 0.830838 Se\n0.200256 0.315028 0.664176 Se\n0.185972 0.616611 0.942461 Se\n0.181738 0.805219 0.111199 Se\n0.818262 0.194781 0.888801 Se\n0.299744 0.815028 0.664176 Se\n0.006587 0.064236 0.169162 Se\n0.993413 0.935764 0.830838 Se\n",
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"formula_full": "Tl4 Bi4 P8 Se24",
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{
"id": "mp-1176579",
"created_at": "2022-09-04T14:40:31.025188Z",
"structure_string": "Li4 Sb4 S4\n1.0\n6.220334 0.000000 0.000000\n0.000000 6.239435 0.000000\n0.000000 0.000000 7.298654\nLi Sb S\n4 4 4\ndirect\n0.349464 0.751084 0.995845 Li\n0.849464 0.748916 0.995845 Li\n0.349464 0.251084 0.004155 Li\n0.849464 0.248916 0.004155 Li\n0.055992 0.007948 0.513915 Sb\n0.555992 0.492052 0.513915 Sb\n0.055992 0.507948 0.486085 Sb\n0.555992 0.992052 0.486085 Sb\n0.596743 0.997363 0.151713 S\n0.096743 0.502637 0.151713 S\n0.596743 0.497363 0.848287 S\n0.096743 0.002637 0.848287 S\n",
"nsites": 12,
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"elements": [
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],
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"volume": 283.27075849683945,
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"formula_full": "Li4 Sb4 S4",
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.17938712,
"band_gap": 0.4002000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006681,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.703000Z",
"spacegroup": 29
},
{
"id": "mp-1195160",
"created_at": "2022-09-04T14:45:27.167607Z",
"structure_string": "Al4 Cu4 Bi4 S6 Cl16\n1.0\n3.305052 -5.724518 0.000000\n3.305052 5.724518 0.000000\n0.000000 0.000000 23.421881\nAl Cu Bi S Cl\n4 4 4 6 16\ndirect\n0.666667 0.333333 0.577395 Al\n0.333333 0.666667 0.077395 Al\n0.333333 0.666667 0.422605 Al\n0.666667 0.333333 0.922605 Al\n0.666667 0.333333 0.750000 Cu\n0.333333 0.666667 0.250000 Cu\n0.000000 0.000000 0.750000 Cu\n0.000000 0.000000 0.250000 Cu\n0.333333 0.666667 0.675335 Bi\n0.666667 0.333333 0.175335 Bi\n0.666667 0.333333 0.324665 Bi\n0.333333 0.666667 0.824665 Bi\n0.332650 0.977939 0.750000 S\n0.022061 0.354712 0.750000 S\n0.645288 0.667350 0.750000 S\n0.667350 0.022061 0.250000 S\n0.977939 0.645288 0.250000 S\n0.354712 0.332650 0.250000 S\n0.666667 0.333333 0.487532 Cl\n0.333333 0.666667 0.987532 Cl\n0.333333 0.666667 0.512468 Cl\n0.666667 0.333333 0.012468 Cl\n0.908730 0.667934 0.614970 Cl\n0.332066 0.240795 0.614970 Cl\n0.759205 0.091270 0.614970 Cl\n0.091270 0.332066 0.114970 Cl\n0.667934 0.759205 0.114970 Cl\n0.240795 0.908730 0.114970 Cl\n0.091270 0.332066 0.385030 Cl\n0.667934 0.759205 0.385030 Cl\n0.240795 0.908730 0.385030 Cl\n0.908730 0.667934 0.885030 Cl\n0.332066 0.240795 0.885030 Cl\n0.759205 0.091270 0.885030 Cl\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Al",
"Cu",
"Bi",
"S",
"Cl"
],
"chemical_system": "Al-Bi-Cl-Cu-S",
"density": 3.6679173467040074,
"density_atomic": 0.038362767445330355,
"volume": 886.2759979048017,
"volume_molar": 15.69787885762406,
"formula_full": "Al4 Cu4 Bi4 S6 Cl16",
"formula_reduced": "Al2Cu2Bi2S3Cl8",
"formula_anonymous": "A2B2C2D3E8",
"energy": -147.21482393000002,
"energy_per_atom": -4.329847762647059,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.37282393,
"band_gap": 1.2722000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004248,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.880000Z",
"spacegroup": 176
}
]
}