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{
"id": "mp-1373532",
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"structure_string": "Ca4 Sn4 F20\n1.0\n10.791279 0.000000 0.000000\n0.000000 5.865833 0.000000\n0.000000 2.835644 7.724264\nCa Sn F\n4 4 20\ndirect\n0.016689 0.526230 0.747060 Ca\n0.516689 0.473770 0.752940 Ca\n0.983311 0.473770 0.252940 Ca\n0.483311 0.526230 0.247060 Ca\n0.753709 0.102918 0.600685 Sn\n0.253709 0.897082 0.899315 Sn\n0.246291 0.897082 0.399315 Sn\n0.746291 0.102918 0.100685 Sn\n0.890174 0.400656 0.555001 F\n0.390174 0.599344 0.944999 F\n0.109826 0.599344 0.444999 F\n0.609826 0.400656 0.055001 F\n0.604175 0.369511 0.499981 F\n0.104175 0.630489 0.000019 F\n0.395825 0.630489 0.500019 F\n0.895825 0.369511 0.999981 F\n0.404619 0.136540 0.806264 F\n0.904619 0.863460 0.693736 F\n0.595381 0.863460 0.193736 F\n0.095381 0.136540 0.306264 F\n0.130003 0.190866 0.855334 F\n0.630003 0.809134 0.644666 F\n0.869997 0.809134 0.144666 F\n0.369997 0.190866 0.355334 F\n0.697378 0.160877 0.835340 F\n0.197378 0.839123 0.664660 F\n0.302622 0.839123 0.164660 F\n0.802622 0.160877 0.335340 F\n",
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{
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"structure_string": "Cr1 Te2\n1.0\n1.923392 -3.331412 0.000000\n1.923392 3.331412 0.000000\n0.000000 0.000000 6.167712\nCr Te\n1 2\ndirect\n0.000000 0.000000 0.500000 Cr\n0.666667 0.333333 0.248261 Te\n0.333333 0.666667 0.751739 Te\n",
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"spacegroup": 164
},
{
"id": "mp-1225219",
"created_at": "2022-09-04T14:46:14.471229Z",
"structure_string": "Eu1 Al8 Si1 Au4\n1.0\n4.294821 0.000000 0.000000\n0.000000 4.294821 0.000000\n0.000000 0.000000 14.472911\nEu Al Si Au\n1 8 1 4\ndirect\n0.000000 0.000000 0.005788 Eu\n0.500000 0.000000 0.812830 Al\n0.000000 0.500000 0.812830 Al\n0.500000 0.000000 0.189743 Al\n0.000000 0.500000 0.189743 Al\n0.500000 0.000000 0.603221 Al\n0.000000 0.500000 0.603221 Al\n0.500000 0.000000 0.396172 Al\n0.000000 0.500000 0.396172 Al\n0.500000 0.500000 0.082791 Si\n0.500000 0.500000 0.499291 Au\n0.000000 0.000000 0.705757 Au\n0.000000 0.000000 0.290212 Au\n0.500000 0.500000 0.912230 Au\n",
"nsites": 14,
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"elements": [
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"volume": 266.9598978108188,
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"formula_full": "Eu1 Al8 Si1 Au4",
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},
{
"id": "mp-698214",
"created_at": "2022-09-04T14:46:14.480241Z",
"structure_string": "K1 Mn1 H24 C14 N8\n1.0\n-4.481496 4.481496 6.209261\n4.481496 -4.481496 6.209261\n4.481496 4.481496 -6.209261\nK Mn H C N\n1 1 24 14 8\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Mn\n0.023656 0.346088 0.773956 H\n0.572132 0.249700 0.226044 H\n0.249700 0.023656 0.677568 H\n0.346088 0.572132 0.322432 H\n0.976344 0.653912 0.226044 H\n0.427868 0.750300 0.773956 H\n0.750300 0.976344 0.322432 H\n0.653912 0.427868 0.677568 H\n0.998562 0.455579 0.644736 H\n0.810843 0.353825 0.355264 H\n0.353825 0.998562 0.542982 H\n0.455579 0.810843 0.457018 H\n0.001438 0.544421 0.355264 H\n0.189157 0.646175 0.644736 H\n0.646175 0.001438 0.457018 H\n0.544421 0.189157 0.542982 H\n0.910703 0.512193 0.799954 H\n0.712240 0.110749 0.200046 H\n0.110749 0.910703 0.398510 H\n0.512193 0.712240 0.601490 H\n0.089297 0.487807 0.200046 H\n0.287760 0.889251 0.799954 H\n0.889251 0.089297 0.601490 H\n0.487807 0.287760 0.398510 H\n0.840360 0.840360 0.000000 C\n0.159640 0.159640 0.000000 C\n0.177996 0.866048 0.044045 C\n0.822004 0.133952 0.955955 C\n0.133952 0.177996 0.311948 C\n0.866048 0.822004 0.688052 C\n0.933700 0.401507 0.693550 C\n0.707957 0.240150 0.306450 C\n0.240150 0.933700 0.532193 C\n0.401507 0.707957 0.467807 C\n0.066300 0.598493 0.306450 C\n0.292043 0.759850 0.693550 C\n0.759850 0.066300 0.467807 C\n0.598493 0.292043 0.532193 C\n0.745237 0.745237 0.000000 N\n0.254763 0.254763 0.000000 N\n0.281041 0.784579 0.065620 N\n0.718959 0.215421 0.934380 N\n0.215421 0.281041 0.496462 N\n0.784579 0.718959 0.503538 N\n0.750000 0.250000 0.500000 N\n0.250000 0.750000 0.500000 N\n",
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"elements": [
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"density_atomic": 0.09622663620777284,
"volume": 498.8223831950049,
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"formula_full": "K1 Mn1 H24 C14 N8",
"formula_reduced": "KMnH24(C7N4)2",
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"spacegroup": 87
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{
"id": "mp-1223103",
"created_at": "2022-09-04T14:46:14.512147Z",
"structure_string": "La5 S8\n1.0\n0.000000 6.065682 6.065682\n6.065682 0.000000 6.065682\n6.065682 6.065682 0.000000\nLa S\n5 8\ndirect\n0.366616 0.877795 0.877795 La\n0.877795 0.366616 0.877795 La\n0.877795 0.877795 0.366616 La\n0.877795 0.877795 0.877795 La\n0.500000 0.500000 0.500000 La\n0.100404 0.633199 0.633199 S\n0.633199 0.100404 0.633199 S\n0.633199 0.633199 0.100404 S\n0.633199 0.633199 0.633199 S\n0.669764 0.110079 0.110079 S\n0.110079 0.669764 0.110079 S\n0.110079 0.110079 0.669764 S\n0.110079 0.110079 0.110079 S\n",
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"elements": [
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"density": 3.538199582879737,
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"volume": 446.34318722519674,
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"formula_full": "La5 S8",
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{
"id": "mp-1188091",
"created_at": "2022-09-04T14:46:14.606523Z",
"structure_string": "Ce4 Ge10 Ir6\n1.0\n-3.047727 5.134575 5.955998\n3.047727 -5.134575 5.955998\n3.047727 5.134575 -5.955998\nCe Ge Ir\n4 10 6\ndirect\n0.862094 0.635010 0.227084 Ce\n0.137906 0.364990 0.772916 Ce\n0.407925 0.135010 0.272916 Ce\n0.592075 0.864990 0.727084 Ce\n0.500000 0.750000 0.250000 Ge\n0.500000 0.250000 0.750000 Ge\n0.222385 0.972385 0.750000 Ge\n0.777615 0.527615 0.750000 Ge\n0.777615 0.027615 0.250000 Ge\n0.222385 0.472385 0.250000 Ge\n0.062288 0.901345 0.160943 Ge\n0.937712 0.098655 0.839057 Ge\n0.740402 0.401345 0.339057 Ge\n0.259598 0.598655 0.660943 Ge\n0.000000 0.750000 0.750000 Ir\n0.000000 0.250000 0.250000 Ir\n0.248636 0.858253 0.390383 Ir\n0.751364 0.141747 0.609617 Ir\n0.467869 0.358253 0.109617 Ir\n0.532131 0.641747 0.890383 Ir\n",
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{
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"structure_string": "Na2 Fe2 Ge4 O12\n1.0\n4.517257 5.097760 0.000000\n-4.517257 5.097760 0.000000\n0.000000 1.711004 5.326241\nNa Fe Ge O\n2 2 4 12\ndirect\n0.299978 0.700022 0.750000 Na\n0.700022 0.299978 0.250000 Na\n0.902850 0.097150 0.750000 Fe\n0.097150 0.902850 0.250000 Fe\n0.806140 0.620053 0.726223 Ge\n0.379947 0.193860 0.773777 Ge\n0.193860 0.379947 0.273777 Ge\n0.620053 0.806140 0.226223 Ge\n0.910435 0.372033 0.797893 O\n0.627967 0.089565 0.702107 O\n0.089565 0.627967 0.202107 O\n0.372033 0.910435 0.297893 O\n0.974762 0.815038 0.629033 O\n0.184962 0.025238 0.870967 O\n0.025238 0.184962 0.370967 O\n0.815038 0.974762 0.129033 O\n0.644291 0.634339 0.514564 O\n0.365661 0.355709 0.985436 O\n0.355709 0.365661 0.485436 O\n0.634339 0.644291 0.014564 O\n",
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{
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"structure_string": "Li8 Fe4 Sn4 P8 O32\n1.0\n0.001194 6.275443 -0.000557\n0.042428 -0.001104 9.718312\n11.277123 0.002914 -4.801467\nLi Fe Sn P O\n8 4 4 8 32\ndirect\n0.000120 0.999827 0.000039 Li\n0.000141 0.499865 0.999823 Li\n0.499748 0.999842 0.999967 Li\n0.500378 0.500087 0.999742 Li\n0.999840 0.500016 0.500050 Li\n0.999951 0.000024 0.500135 Li\n0.500007 0.500068 0.500157 Li\n0.500049 0.999871 0.499961 Li\n0.250066 0.121890 0.295059 Fe\n0.749763 0.878641 0.705275 Fe\n0.250138 0.620403 0.294499 Fe\n0.750060 0.379417 0.705407 Fe\n0.750175 0.353145 0.220308 Sn\n0.750359 0.853779 0.220585 Sn\n0.249671 0.647181 0.779590 Sn\n0.249885 0.146183 0.779225 Sn\n0.250057 0.234044 0.112059 P\n0.250392 0.734149 0.112132 P\n0.749662 0.765883 0.887984 P\n0.749986 0.265860 0.887736 P\n0.749960 0.672013 0.423277 P\n0.750053 0.172173 0.423470 P\n0.249898 0.327944 0.576732 P\n0.249947 0.827807 0.576563 P\n0.750234 0.378605 0.019052 O\n0.750092 0.878651 0.019193 O\n0.249836 0.621157 0.980813 O\n0.249754 0.121219 0.980839 O\n0.250360 0.398777 0.128784 O\n0.250115 0.898826 0.128655 O\n0.749837 0.601167 0.871219 O\n0.749559 0.101170 0.871049 O\n0.749905 0.328597 0.418928 O\n0.749972 0.828466 0.418908 O\n0.249885 0.671458 0.581254 O\n0.250004 0.171543 0.581194 O\n0.250015 0.327662 0.449762 O\n0.249962 0.827683 0.449770 O\n0.749920 0.672088 0.550213 O\n0.749868 0.172285 0.550297 O\n0.052499 0.190061 0.171578 O\n0.053356 0.690291 0.172060 O\n0.447465 0.189664 0.171383 O\n0.448105 0.690213 0.171456 O\n0.551897 0.810166 0.828854 O\n0.552853 0.310195 0.828333 O\n0.946941 0.810063 0.828381 O\n0.947450 0.309754 0.828225 O\n0.549135 0.577247 0.358820 O\n0.549534 0.077100 0.358879 O\n0.950802 0.577197 0.358792 O\n0.951065 0.077440 0.359121 O\n0.048898 0.422637 0.641010 O\n0.049212 0.922847 0.641130 O\n0.450464 0.422891 0.641198 O\n0.450701 0.922769 0.641074 O\n",
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"formula_full": "Li8 Fe4 Sn4 P8 O32",
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{
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"structure_string": "Ce1 Nd3 Si8\n1.0\n0.000000 -4.125684 0.000000\n-4.146666 0.000000 0.000000\n0.000000 0.000000 -14.327103\nCe Nd Si\n1 3 8\ndirect\n0.250000 0.000000 0.375719 Ce\n0.750000 0.500000 0.876375 Nd\n0.250000 0.500000 0.123950 Nd\n0.750000 0.000000 0.623567 Nd\n0.750000 0.500000 0.291848 Si\n0.250000 0.000000 0.791028 Si\n0.750000 0.000000 0.210255 Si\n0.250000 0.500000 0.707801 Si\n0.750000 0.500000 0.456476 Si\n0.250000 0.000000 0.958141 Si\n0.750000 0.000000 0.043756 Si\n0.250000 0.500000 0.541084 Si\n",
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{
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"structure_string": "Na40 Cr8 O32\n1.0\n10.472673 0.000000 0.000000\n0.000000 10.582840 0.000000\n0.000000 0.000000 10.675433\nNa Cr O\n40 8 32\ndirect\n0.106740 0.112192 0.834865 Na\n0.106740 0.612192 0.665135 Na\n0.112365 0.398484 0.143574 Na\n0.112365 0.898484 0.356426 Na\n0.119060 0.165760 0.396955 Na\n0.119060 0.665760 0.103045 Na\n0.123154 0.350952 0.592576 Na\n0.123154 0.850952 0.907424 Na\n0.156651 0.381817 0.865784 Na\n0.156651 0.881817 0.634216 Na\n0.343349 0.881817 0.134216 Na\n0.343349 0.381817 0.365784 Na\n0.376846 0.350952 0.092576 Na\n0.376846 0.850952 0.407424 Na\n0.380940 0.665760 0.603045 Na\n0.380940 0.165760 0.896955 Na\n0.387635 0.398484 0.643574 Na\n0.387635 0.898484 0.856426 Na\n0.393260 0.612192 0.165135 Na\n0.393260 0.112192 0.334865 Na\n0.606740 0.887808 0.665135 Na\n0.606740 0.387808 0.834865 Na\n0.612365 0.101516 0.143574 Na\n0.612365 0.601516 0.356426 Na\n0.619060 0.334240 0.396955 Na\n0.619060 0.834240 0.103045 Na\n0.623154 0.149048 0.592576 Na\n0.623154 0.649048 0.907424 Na\n0.656651 0.618183 0.634216 Na\n0.656651 0.118183 0.865784 Na\n0.843349 0.618183 0.134216 Na\n0.843349 0.118183 0.365784 Na\n0.876846 0.149048 0.092576 Na\n0.876846 0.649048 0.407424 Na\n0.880940 0.834240 0.603045 Na\n0.880940 0.334240 0.896955 Na\n0.887635 0.101516 0.643574 Na\n0.887635 0.601516 0.856426 Na\n0.893260 0.887808 0.165135 Na\n0.893260 0.387808 0.334865 Na\n0.147295 0.124500 0.115057 Cr\n0.147295 0.624500 0.384943 Cr\n0.352705 0.624500 0.884943 Cr\n0.352705 0.124500 0.615057 Cr\n0.647295 0.375500 0.115057 Cr\n0.647295 0.875500 0.384943 Cr\n0.852705 0.375500 0.615057 Cr\n0.852705 0.875500 0.884943 Cr\n0.022702 0.055233 0.234980 O\n0.022702 0.555233 0.265020 O\n0.055380 0.237960 0.002177 O\n0.055380 0.737960 0.497823 O\n0.239484 0.020749 0.995174 O\n0.239484 0.520749 0.504826 O\n0.240280 0.235885 0.227029 O\n0.240280 0.735885 0.272971 O\n0.259720 0.235885 0.727029 O\n0.259720 0.735885 0.772971 O\n0.260516 0.520749 0.004826 O\n0.260516 0.020749 0.495174 O\n0.444620 0.237960 0.502177 O\n0.444620 0.737960 0.997823 O\n0.477298 0.555233 0.765020 O\n0.477298 0.055233 0.734980 O\n0.522702 0.944767 0.265020 O\n0.522702 0.444767 0.234980 O\n0.555380 0.262040 0.002177 O\n0.555380 0.762040 0.497823 O\n0.739484 0.979251 0.504826 O\n0.739484 0.479251 0.995174 O\n0.740280 0.264115 0.227029 O\n0.740280 0.764115 0.272971 O\n0.759720 0.264115 0.727029 O\n0.759720 0.764115 0.772971 O\n0.760516 0.979251 0.004826 O\n0.760516 0.479251 0.495174 O\n0.944620 0.762040 0.997823 O\n0.944620 0.262040 0.502177 O\n0.977298 0.944767 0.765020 O\n0.977298 0.444767 0.734980 O\n",
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"elements": [
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],
"chemical_system": "Cr-Na-O",
"density": 2.5929716106235596,
"density_atomic": 0.06761525875015328,
"volume": 1183.1648873164836,
"volume_molar": 8.906481867136755,
"formula_full": "Na40 Cr8 O32",
"formula_reduced": "Na5CrO4",
"formula_anonymous": "AB4C5",
"energy": -416.85633776,
"energy_per_atom": -5.2107042219999995,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.88033776,
"band_gap": 0.5252000000000003,
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"updated_at": "2021-11-28T01:37:23.415000Z",
"spacegroup": 61
},
{
"id": "mp-1187500",
"created_at": "2022-09-04T14:46:14.369551Z",
"structure_string": "Tl3 Cl1\n1.0\n5.013680 0.000000 0.000000\n0.000000 5.013680 0.000000\n0.000000 0.000000 5.013680\nTl Cl\n3 1\ndirect\n0.000000 0.500000 0.500000 Tl\n0.500000 0.000000 0.500000 Tl\n0.500000 0.500000 0.000000 Tl\n0.000000 0.000000 0.000000 Cl\n",
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],
"chemical_system": "Cl-Tl",
"density": 8.545906739554912,
"density_atomic": 0.031738774726549894,
"volume": 126.02880969610803,
"volume_molar": 18.974080795130384,
"formula_full": "Tl3 Cl1",
"formula_reduced": "Tl3Cl",
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"energy_uncorrected": -10.20042036,
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"updated_at": "2021-11-28T01:37:28.660000Z",
"spacegroup": 221
},
{
"id": "mp-757037",
"created_at": "2022-09-04T14:46:13.052497Z",
"structure_string": "Li2 Fe2 Si6 O16\n1.0\n3.978632 6.590703 -0.024666\n-3.989099 6.585162 -0.108296\n-3.145928 -0.823653 6.323334\nLi Fe Si O\n2 2 6 16\ndirect\n0.268996 0.726529 0.146385 Li\n0.731004 0.273471 0.853615 Li\n0.452820 0.790460 0.632982 Fe\n0.547180 0.209540 0.367018 Fe\n0.226575 0.566520 0.706686 Si\n0.854939 0.849282 0.804138 Si\n0.156093 0.206615 0.758778 Si\n0.843907 0.793385 0.241222 Si\n0.145061 0.150718 0.195862 Si\n0.773425 0.433480 0.293314 Si\n0.106199 0.730066 0.819799 O\n0.318346 0.988847 0.744917 O\n0.072492 0.655240 0.454638 O\n0.286095 0.903569 0.330577 O\n0.082152 0.167470 0.945091 O\n0.457037 0.545082 0.741514 O\n0.270610 0.340549 0.809008 O\n0.738446 0.728034 0.717905 O\n0.261554 0.271966 0.282095 O\n0.729390 0.659451 0.190992 O\n0.542963 0.454918 0.258486 O\n0.917848 0.832530 0.054909 O\n0.713905 0.096431 0.669423 O\n0.927508 0.344760 0.545362 O\n0.681654 0.011153 0.255083 O\n0.893801 0.269934 0.180201 O\n",
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],
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}
]
}