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{
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"results": [
{
"id": "mp-1193277",
"created_at": "2022-09-04T14:44:18.005732Z",
"structure_string": "Cs4 P4 Pb4 Se16\n1.0\n6.771870 0.000000 0.000000\n0.000000 7.221268 0.000000\n0.000000 0.000000 18.877722\nCs P Pb Se\n4 4 4 16\ndirect\n0.049580 0.750000 0.707487 Cs\n0.450420 0.750000 0.207487 Cs\n0.950420 0.250000 0.292513 Cs\n0.549580 0.250000 0.792513 Cs\n0.217971 0.750000 0.405389 P\n0.282029 0.750000 0.905389 P\n0.782029 0.250000 0.594611 P\n0.717971 0.250000 0.094611 P\n0.709782 0.750000 0.481817 Pb\n0.790218 0.750000 0.981817 Pb\n0.290218 0.250000 0.518183 Pb\n0.209782 0.250000 0.018183 Pb\n0.944365 0.750000 0.341616 Se\n0.555635 0.750000 0.841616 Se\n0.055635 0.250000 0.658384 Se\n0.444365 0.250000 0.158384 Se\n0.597306 0.001769 0.616554 Se\n0.902694 0.498231 0.116554 Se\n0.402694 0.501769 0.383446 Se\n0.097306 0.998231 0.883446 Se\n0.402694 0.998231 0.383446 Se\n0.097306 0.501769 0.883446 Se\n0.597306 0.498231 0.616554 Se\n0.902694 0.001769 0.116554 Se\n0.148568 0.750000 0.520223 Se\n0.351432 0.750000 0.020223 Se\n0.851432 0.250000 0.479777 Se\n0.648568 0.250000 0.979777 Se\n",
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"formula_full": "Cs4 P4 Pb4 Se16",
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},
{
"id": "mp-541682",
"created_at": "2022-09-04T14:44:15.125341Z",
"structure_string": "K24 Al8 As16\n1.0\n9.165894 0.000000 0.000000\n3.801973 11.689814 0.000000\n4.574078 3.475267 14.610038\nK Al As\n24 8 16\ndirect\n0.344087 0.917381 0.691396 K\n0.655913 0.082619 0.308604 K\n0.822860 0.399465 0.692215 K\n0.177140 0.600535 0.307785 K\n0.804712 0.760268 0.681978 K\n0.195288 0.239732 0.318022 K\n0.218976 0.751716 0.616706 K\n0.781024 0.248284 0.383294 K\n0.163438 0.425016 0.756938 K\n0.836562 0.574984 0.243062 K\n0.983335 0.108066 0.587004 K\n0.016665 0.891934 0.412996 K\n0.541249 0.078566 0.744721 K\n0.458751 0.921434 0.255279 K\n0.480265 0.573234 0.841559 K\n0.519735 0.426766 0.158441 K\n0.028831 0.098115 0.850492 K\n0.971169 0.901885 0.149508 K\n0.513078 0.376165 0.584666 K\n0.486922 0.623835 0.415334 K\n0.317409 0.082377 0.021420 K\n0.682591 0.917623 0.978580 K\n0.819350 0.625996 0.975874 K\n0.180650 0.374004 0.024126 K\n0.156788 0.387998 0.510104 Al\n0.843212 0.612002 0.489896 Al\n0.407296 0.142547 0.508883 Al\n0.592704 0.857453 0.491117 Al\n0.148624 0.779875 0.923454 Al\n0.851376 0.220125 0.076546 Al\n0.641116 0.268900 0.946214 Al\n0.358884 0.731100 0.053786 Al\n0.218808 0.219050 0.645164 As\n0.781192 0.780950 0.354836 As\n0.326490 0.987765 0.461023 As\n0.673510 0.012235 0.538977 As\n0.587737 0.660048 0.606354 As\n0.412263 0.339952 0.393646 As\n0.093831 0.591039 0.540882 As\n0.906169 0.408961 0.459118 As\n0.988964 0.832955 0.815436 As\n0.011036 0.167045 0.184564 As\n0.488666 0.292665 0.841153 As\n0.511334 0.707335 0.158847 As\n0.846471 0.370134 0.930786 As\n0.153529 0.629866 0.069214 As\n0.367800 0.869733 0.905463 As\n0.632200 0.130267 0.094537 As\n",
"nsites": 48,
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"elements": [
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"Al",
"As"
],
"chemical_system": "Al-As-K",
"density": 2.4959123563337244,
"density_atomic": 0.030662492877806632,
"volume": 1565.430449222939,
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"formula_full": "K24 Al8 As16",
"formula_reduced": "K3AlAs2",
"formula_anonymous": "AB2C3",
"energy": -155.67199326,
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"updated_at": "2021-11-28T01:36:29.183000Z",
"spacegroup": 2
},
{
"id": "mp-28791",
"created_at": "2022-09-04T14:44:18.667747Z",
"structure_string": "Se32 N16 Cl48\n1.0\n8.378213 0.000000 0.000000\n0.000000 13.367545 0.000000\n0.000000 0.000000 26.283440\nSe N Cl\n32 16 48\ndirect\n0.589230 0.297394 0.373755 Se\n0.089230 0.702606 0.126245 Se\n0.910770 0.797394 0.626245 Se\n0.410770 0.202606 0.873755 Se\n0.410770 0.702606 0.626245 Se\n0.910770 0.297394 0.873755 Se\n0.089230 0.202606 0.373755 Se\n0.589230 0.797394 0.126245 Se\n0.778063 0.445276 0.437348 Se\n0.278063 0.554724 0.062652 Se\n0.721937 0.945276 0.562652 Se\n0.221937 0.054724 0.937348 Se\n0.221937 0.554724 0.562652 Se\n0.721937 0.445276 0.937348 Se\n0.278063 0.054724 0.437348 Se\n0.778063 0.945276 0.062652 Se\n0.777404 0.903469 0.304417 Se\n0.277404 0.096531 0.195583 Se\n0.722596 0.403469 0.695583 Se\n0.222596 0.596531 0.804417 Se\n0.222596 0.096531 0.695583 Se\n0.722596 0.903469 0.804417 Se\n0.277404 0.596531 0.304417 Se\n0.777404 0.403469 0.195583 Se\n0.934758 0.809113 0.396170 Se\n0.434758 0.190887 0.103830 Se\n0.565242 0.309113 0.603830 Se\n0.065242 0.690887 0.896170 Se\n0.065242 0.190887 0.603830 Se\n0.565242 0.809113 0.896170 Se\n0.434758 0.690887 0.396170 Se\n0.934758 0.309113 0.103830 Se\n0.775191 0.351828 0.389750 N\n0.275191 0.648172 0.110250 N\n0.724809 0.851828 0.610250 N\n0.224809 0.148172 0.889750 N\n0.224809 0.648172 0.610250 N\n0.724809 0.351828 0.889750 N\n0.275191 0.148172 0.389750 N\n0.775191 0.851828 0.110250 N\n0.758328 0.835627 0.361763 N\n0.258328 0.164373 0.138237 N\n0.741672 0.335627 0.638237 N\n0.241672 0.664373 0.861763 N\n0.241672 0.164373 0.638237 N\n0.741672 0.835627 0.861763 N\n0.258328 0.664373 0.361763 N\n0.758328 0.335627 0.138237 N\n0.514564 0.899647 0.287429 Cl\n0.296990 0.773438 0.458666 Cl\n0.703010 0.726562 0.958666 Cl\n0.203010 0.273438 0.541334 Cl\n0.203010 0.773438 0.958666 Cl\n0.703010 0.226562 0.541334 Cl\n0.296990 0.273438 0.041334 Cl\n0.796990 0.726562 0.458666 Cl\n0.042111 0.970184 0.069965 Cl\n0.014564 0.600353 0.287429 Cl\n0.985436 0.899647 0.787429 Cl\n0.485436 0.100353 0.712571 Cl\n0.485436 0.600353 0.787429 Cl\n0.985436 0.399647 0.712571 Cl\n0.014564 0.100353 0.212571 Cl\n0.796990 0.226562 0.041334 Cl\n0.081782 0.404435 0.173613 Cl\n0.581782 0.595565 0.326387 Cl\n0.418218 0.904435 0.826387 Cl\n0.918218 0.095565 0.673613 Cl\n0.918218 0.595565 0.826387 Cl\n0.418218 0.404435 0.673613 Cl\n0.581782 0.095565 0.173613 Cl\n0.081782 0.904435 0.326387 Cl\n0.470417 0.912818 0.057595 Cl\n0.970417 0.087182 0.442405 Cl\n0.029583 0.412818 0.942405 Cl\n0.529583 0.587182 0.557595 Cl\n0.529583 0.087182 0.942405 Cl\n0.029583 0.912818 0.557595 Cl\n0.970417 0.587182 0.057595 Cl\n0.470417 0.412818 0.442405 Cl\n0.699920 0.199390 0.312746 Cl\n0.199920 0.800610 0.187254 Cl\n0.800080 0.699390 0.687254 Cl\n0.300080 0.300610 0.812746 Cl\n0.300080 0.800610 0.687254 Cl\n0.800080 0.199390 0.812746 Cl\n0.199920 0.300610 0.312746 Cl\n0.699920 0.699390 0.187254 Cl\n0.042111 0.470184 0.430035 Cl\n0.542111 0.529816 0.069965 Cl\n0.457889 0.970184 0.569965 Cl\n0.957889 0.029816 0.930035 Cl\n0.957889 0.529816 0.569965 Cl\n0.457889 0.470184 0.930035 Cl\n0.542111 0.029816 0.430035 Cl\n0.514564 0.399647 0.212571 Cl\n",
"nsites": 96,
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"elements": [
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"N",
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],
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"volume": 2943.643807446576,
"volume_molar": 18.465663912235016,
"formula_full": "Se32 N16 Cl48",
"formula_reduced": "Se2NCl3",
"formula_anonymous": "AB2C3",
"energy": -366.70153852,
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"updated_at": "2021-11-28T01:36:28.195000Z",
"spacegroup": 61
},
{
"id": "mp-27635",
"created_at": "2022-09-04T14:44:10.895984Z",
"structure_string": "Rb2 Sn1 I6\n1.0\n0.000000 5.926793 5.926793\n5.926793 0.000000 5.926793\n5.926793 5.926793 0.000000\nRb Sn I\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Sn\n0.244998 0.244998 0.755002 I\n0.244998 0.755002 0.755002 I\n0.755002 0.244998 0.244998 I\n0.244998 0.755002 0.244998 I\n0.755002 0.244998 0.755002 I\n0.755002 0.755002 0.244998 I\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "I-Rb-Sn",
"density": 4.191721926482639,
"density_atomic": 0.021614900264533898,
"volume": 416.3794368631604,
"volume_molar": 27.861061981772053,
"formula_full": "Rb2 Sn1 I6",
"formula_reduced": "Rb2SnI6",
"formula_anonymous": "AB2C6",
"energy": -25.15147165,
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"updated_at": "2021-11-28T01:36:31.395000Z",
"spacegroup": 225
},
{
"id": "mp-1213712",
"created_at": "2022-09-04T14:44:10.902532Z",
"structure_string": "Cs2 Hg3 Ge2 S8\n1.0\n6.725394 0.000000 0.000000\n-2.325227 7.756025 0.000000\n-0.387743 -3.167302 8.892262\nCs Hg Ge S\n2 3 2 8\ndirect\n0.610391 0.458897 0.242463 Cs\n0.389609 0.541103 0.757537 Cs\n0.817071 0.070220 0.387498 Hg\n0.182929 0.929780 0.612502 Hg\n0.000000 0.000000 0.000000 Hg\n0.240628 0.845218 0.242188 Ge\n0.759372 0.154782 0.757812 Ge\n0.443295 0.133241 0.834202 S\n0.556705 0.866759 0.165798 S\n0.166621 0.661076 0.380160 S\n0.833379 0.338924 0.619840 S\n0.984382 0.281503 0.977553 S\n0.015618 0.718497 0.022447 S\n0.216542 0.120238 0.371405 S\n0.783458 0.879762 0.628595 S\n",
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"Ge",
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"density": 4.544351075046566,
"density_atomic": 0.03233866418384011,
"volume": 463.84105152666194,
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"formula_full": "Cs2 Hg3 Ge2 S8",
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"spacegroup": 2
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{
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"structure_string": "Mn2 C2 O6\n1.0\n1.106123 3.786504 2.798457\n-0.650509 -0.257651 4.785140\n5.076928 -0.680643 3.105719\nMn C O\n2 2 6\ndirect\n0.509942 0.509467 0.400431 Mn\n0.009400 0.010092 0.900421 Mn\n0.258936 0.261058 0.150429 C\n0.761105 0.758975 0.650436 C\n0.030108 0.758416 0.650695 O\n0.258420 0.529966 0.150689 O\n0.492298 0.027269 0.651874 O\n0.527263 0.992232 0.151824 O\n0.761656 0.490942 0.649114 O\n0.990875 0.261583 0.149087 O\n",
"nsites": 10,
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"volume": 107.25563226973324,
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"formula_full": "Mn2 C2 O6",
"formula_reduced": "MnCO3",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:36:28.066000Z",
"spacegroup": 167
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{
"id": "mp-1323850",
"created_at": "2022-09-04T14:44:17.355859Z",
"structure_string": "Ca4 Sn2 W2 O12\n1.0\n5.963211 0.000000 0.000000\n0.000000 5.661015 0.000000\n0.000000 5.661717 8.292312\nCa Sn W O\n4 2 2 12\ndirect\n0.059286 0.270233 0.746031 Ca\n0.559286 0.729767 0.753969 Ca\n0.940714 0.729767 0.253969 Ca\n0.440714 0.270233 0.246031 Ca\n0.000000 0.500000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.500000 W\n0.500000 0.000000 0.000000 W\n0.276187 0.770760 0.579046 O\n0.776187 0.229240 0.920954 O\n0.723813 0.229240 0.420954 O\n0.223813 0.770760 0.079046 O\n0.165541 0.342905 0.441329 O\n0.665541 0.657095 0.058671 O\n0.834459 0.657095 0.558671 O\n0.334459 0.342905 0.941329 O\n0.434648 0.087133 0.783976 O\n0.934648 0.912867 0.716024 O\n0.065352 0.087133 0.283976 O\n0.565352 0.912867 0.216024 O\n",
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"formula_full": "Ca4 Sn2 W2 O12",
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{
"id": "mp-22398",
"created_at": "2022-09-04T14:44:19.422100Z",
"structure_string": "Fe2 F6\n1.0\n4.775581 -2.648558 0.000000\n4.775581 2.648558 0.000000\n3.306679 0.000000 4.345906\nFe F\n2 6\ndirect\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.250000 0.662383 0.837617 F\n0.837617 0.250000 0.662383 F\n0.662383 0.837617 0.250000 F\n0.750000 0.337617 0.162383 F\n0.162383 0.750000 0.337617 F\n0.337617 0.162383 0.750000 F\n",
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{
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