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{
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"results": [
{
"id": "mp-1192189",
"created_at": "2022-09-04T14:46:08.155040Z",
"structure_string": "Mg12 O12\n1.0\n1.499301 -2.596866 0.000000\n1.499301 2.596866 0.000000\n0.000000 0.000000 29.818685\nMg O\n12 12\ndirect\n0.333333 0.666667 0.834994 Mg\n0.666667 0.333333 0.165006 Mg\n0.666667 0.333333 0.334994 Mg\n0.333333 0.666667 0.665006 Mg\n0.333333 0.666667 0.417485 Mg\n0.666667 0.333333 0.582515 Mg\n0.666667 0.333333 0.917485 Mg\n0.333333 0.666667 0.082515 Mg\n0.000000 0.000000 0.250000 Mg\n0.000000 0.000000 0.750000 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.333333 0.666667 0.958738 O\n0.666667 0.333333 0.041262 O\n0.666667 0.333333 0.458738 O\n0.333333 0.666667 0.541262 O\n0.333333 0.666667 0.206130 O\n0.666667 0.333333 0.793870 O\n0.666667 0.333333 0.706130 O\n0.333333 0.666667 0.293870 O\n0.000000 0.000000 0.123770 O\n0.000000 0.000000 0.876230 O\n0.000000 0.000000 0.623770 O\n0.000000 0.000000 0.376230 O\n",
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"density": 3.458803979471015,
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"spacegroup": 194
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{
"id": "mp-1199507",
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"structure_string": "Si6 B6 H18 C6 N6 Cl18\n1.0\n6.801005 -8.956928 0.000000\n6.801005 8.956928 0.000000\n-4.995275 0.000000 10.076084\nSi B H C N Cl\n6 6 18 6 6 18\ndirect\n0.540512 0.121296 0.355629 Si\n0.355629 0.540512 0.121296 Si\n0.121296 0.355629 0.540512 Si\n0.855629 0.621296 0.040512 Si\n0.040512 0.855629 0.621296 Si\n0.621296 0.040512 0.855629 Si\n0.283653 0.120523 0.206893 B\n0.206893 0.283653 0.120523 B\n0.120523 0.206893 0.283653 B\n0.706893 0.620523 0.783653 B\n0.783653 0.706893 0.620523 B\n0.620523 0.783653 0.706893 B\n0.196082 0.068910 0.339714 H\n0.339714 0.196082 0.068910 H\n0.068910 0.339714 0.196082 H\n0.839714 0.568910 0.696082 H\n0.696082 0.839714 0.568910 H\n0.568910 0.696082 0.839714 H\n0.399666 0.008384 0.126034 H\n0.126034 0.399666 0.008384 H\n0.008384 0.126034 0.399666 H\n0.626034 0.508384 0.899666 H\n0.899666 0.626034 0.508384 H\n0.508384 0.899666 0.626034 H\n0.329609 0.944447 0.230169 H\n0.230169 0.329609 0.944447 H\n0.944447 0.230169 0.329609 H\n0.730169 0.444447 0.829609 H\n0.829609 0.730169 0.444447 H\n0.444447 0.829609 0.730169 H\n0.377412 0.036832 0.216949 C\n0.216949 0.377412 0.036832 C\n0.036832 0.216949 0.377412 C\n0.716949 0.536832 0.877412 C\n0.877412 0.716949 0.536832 C\n0.536832 0.877412 0.716949 C\n0.198544 0.124600 0.281819 N\n0.281819 0.198544 0.124600 N\n0.124600 0.281819 0.198544 N\n0.781819 0.624600 0.698544 N\n0.698544 0.781819 0.624600 N\n0.624600 0.698544 0.781819 N\n0.649065 0.000168 0.364348 Cl\n0.364348 0.649065 0.000168 Cl\n0.000168 0.364348 0.649065 Cl\n0.864348 0.500168 0.149065 Cl\n0.149065 0.864348 0.500168 Cl\n0.500168 0.149065 0.864348 Cl\n0.655529 0.286809 0.338119 Cl\n0.338119 0.655529 0.286809 Cl\n0.286809 0.338119 0.655529 Cl\n0.838119 0.786809 0.155529 Cl\n0.155529 0.838119 0.786809 Cl\n0.786809 0.155529 0.838119 Cl\n0.518451 0.176905 0.535520 Cl\n0.535520 0.518451 0.176905 Cl\n0.176905 0.535520 0.518451 Cl\n0.035520 0.676905 0.018451 Cl\n0.018451 0.035520 0.676905 Cl\n0.676905 0.018451 0.035520 Cl\n",
"nsites": 60,
"nelements": 6,
"elements": [
"Si",
"B",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "B-C-Cl-H-N-Si",
"density": 1.4146063718028554,
"density_atomic": 0.04887618478381957,
"volume": 1227.591725200756,
"volume_molar": 12.321216941616987,
"formula_full": "Si6 B6 H18 C6 N6 Cl18",
"formula_reduced": "SiBH3CNCl3",
"formula_anonymous": "ABCDE3F3",
"energy": -332.56246446,
"energy_per_atom": -5.542707741,
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"energy_uncorrected": -319.34446446,
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"updated_at": "2021-11-28T01:37:28.655000Z",
"spacegroup": 161
},
{
"id": "mp-1111117",
"created_at": "2022-09-04T14:46:08.231127Z",
"structure_string": "K2 Rb1 Pd1 F6\n1.0\n0.000000 4.646662 4.646662\n4.646662 0.000000 4.646662\n4.646662 4.646662 0.000000\nK Rb 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 Rb\n0.000000 0.000000 0.000000 Pd\n0.778985 0.221015 0.221015 F\n0.221015 0.221015 0.778985 F\n0.221015 0.778985 0.778985 F\n0.221015 0.778985 0.221015 F\n0.778985 0.221015 0.778985 F\n0.778985 0.778985 0.221015 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Rb",
"Pd",
"F"
],
"chemical_system": "F-K-Pd-Rb",
"density": 3.1784229503114294,
"density_atomic": 0.049836410645388664,
"volume": 200.65650536422197,
"volume_molar": 12.083817197130399,
"formula_full": "K2 Rb1 Pd1 F6",
"formula_reduced": "K2RbPdF6",
"formula_anonymous": "ABC2D6",
"energy": -44.00281321999999,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:23.477000Z",
"spacegroup": 225
},
{
"id": "mp-753749",
"created_at": "2022-09-04T14:46:08.078400Z",
"structure_string": "Li4 V4 Si4 O16\n1.0\n5.091661 0.000000 0.000000\n0.000000 6.821419 0.000000\n0.000000 0.000000 10.412434\nLi V Si O\n4 4 4 16\ndirect\n0.185397 0.786716 0.656089 Li\n0.685397 0.286716 0.843911 Li\n0.314603 0.786716 0.156089 Li\n0.814603 0.286716 0.343911 Li\n0.182967 0.282835 0.658645 V\n0.682967 0.782835 0.841355 V\n0.317033 0.282835 0.158645 V\n0.817033 0.782835 0.341355 V\n0.681869 0.537933 0.593341 Si\n0.181869 0.037933 0.906659 Si\n0.818131 0.537933 0.093341 Si\n0.318131 0.037933 0.406659 Si\n0.244181 0.046707 0.560181 O\n0.362580 0.527054 0.616903 O\n0.812047 0.342406 0.661187 O\n0.798095 0.734525 0.666175 O\n0.298095 0.234525 0.833825 O\n0.312047 0.842406 0.838813 O\n0.862580 0.027054 0.883097 O\n0.744181 0.546707 0.939819 O\n0.255819 0.046707 0.060181 O\n0.137420 0.527054 0.116903 O\n0.687953 0.342406 0.161187 O\n0.701905 0.734525 0.166175 O\n0.201905 0.234525 0.333825 O\n0.187953 0.842406 0.338813 O\n0.637420 0.027054 0.383097 O\n0.755819 0.546707 0.439819 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 2.7543191980564754,
"density_atomic": 0.07742327933925476,
"volume": 361.64833418265687,
"volume_molar": 7.778204193098141,
"formula_full": "Li4 V4 Si4 O16",
"formula_reduced": "LiVSiO4",
"formula_anonymous": "ABCD4",
"energy": -222.57923009,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:21.863000Z",
"spacegroup": 33
},
{
"id": "mp-1190284",
"created_at": "2022-09-04T14:46:08.223228Z",
"structure_string": "Bi8 Se9\n1.0\n-2.123142 -3.677389 0.000000\n2.123142 -3.677389 0.000000\n0.000000 -2.451593 33.967134\nBi Se\n8 9\ndirect\n0.175575 0.175575 0.473275 Bi\n0.824425 0.824425 0.526725 Bi\n0.116565 0.116565 0.650305 Bi\n0.883435 0.883435 0.349695 Bi\n0.352178 0.352178 0.943467 Bi\n0.647822 0.647822 0.056533 Bi\n0.412206 0.412206 0.763383 Bi\n0.587794 0.587794 0.236617 Bi\n0.000000 0.000000 0.000000 Se\n0.063909 0.063909 0.808274 Se\n0.936091 0.936091 0.191726 Se\n0.235151 0.235151 0.294546 Se\n0.764849 0.764849 0.705454 Se\n0.299350 0.299350 0.101949 Se\n0.700650 0.700650 0.898051 Se\n0.465419 0.465419 0.603743 Se\n0.534581 0.534581 0.396257 Se\n",
"nsites": 17,
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"elements": [
"Bi",
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],
"chemical_system": "Bi-Se",
"density": 7.458842382657096,
"density_atomic": 0.03205098691815073,
"volume": 530.404884049694,
"volume_molar": 18.789252185521978,
"formula_full": "Bi8 Se9",
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"formula_anonymous": "A8B9",
"energy": -72.60569976000001,
"energy_per_atom": -4.270923515294118,
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"updated_at": "2021-11-28T01:37:25.896000Z",
"spacegroup": 166
},
{
"id": "mp-20244",
"created_at": "2022-09-04T14:46:08.881036Z",
"structure_string": "Zr4 Pb4 S12\n1.0\n3.816626 0.000000 0.000000\n0.000000 9.225255 0.000000\n0.000000 0.000000 14.171109\nZr Pb S\n4 4 12\ndirect\n0.250000 0.165773 0.951261 Zr\n0.750000 0.834227 0.048739 Zr\n0.250000 0.665773 0.548739 Zr\n0.750000 0.334227 0.451261 Zr\n0.250000 0.522803 0.172607 Pb\n0.750000 0.477197 0.827393 Pb\n0.250000 0.022803 0.327393 Pb\n0.750000 0.977197 0.672607 Pb\n0.250000 0.009444 0.104693 S\n0.750000 0.990556 0.895307 S\n0.250000 0.509444 0.395307 S\n0.750000 0.490556 0.604693 S\n0.250000 0.169039 0.509648 S\n0.750000 0.830961 0.490352 S\n0.250000 0.669039 0.990352 S\n0.750000 0.330961 0.009648 S\n0.750000 0.227395 0.286431 S\n0.250000 0.772605 0.713569 S\n0.750000 0.727395 0.213569 S\n0.250000 0.272605 0.786431 S\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Pb-S-Zr",
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"density_atomic": 0.040083734151267716,
"volume": 498.95550959708845,
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"formula_full": "Zr4 Pb4 S12",
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"energy": -127.08683478,
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"updated_at": "2021-11-28T01:37:18.443000Z",
"spacegroup": 62
},
{
"id": "mp-680706",
"created_at": "2022-09-04T14:46:08.885922Z",
"structure_string": "Y26 Sn62 Pd80\n1.0\n20.213444 0.000000 0.000000\n-10.106722 17.505355 0.000000\n0.000000 0.000000 9.393005\nY Sn Pd\n26 62 80\ndirect\n0.576806 0.153613 0.500000 Y\n0.423194 0.576806 0.500000 Y\n0.846387 0.423194 0.500000 Y\n0.513817 0.756909 0.000000 Y\n0.729248 0.000000 0.710910 Y\n0.729248 0.000000 0.289090 Y\n0.243091 0.486183 0.000000 Y\n0.000000 0.000000 0.208675 Y\n0.270752 0.000000 0.289090 Y\n0.153613 0.576806 0.500000 Y\n0.243091 0.756909 0.000000 Y\n0.576806 0.423194 0.500000 Y\n0.729248 0.729248 0.710910 Y\n0.270752 0.270752 0.289090 Y\n0.270752 0.000000 0.710910 Y\n0.000000 0.729248 0.710910 Y\n0.000000 0.729248 0.289090 Y\n0.000000 0.270752 0.289090 Y\n0.756909 0.513817 0.000000 Y\n0.270752 0.270752 0.710910 Y\n0.756909 0.243091 0.000000 Y\n0.000000 0.270752 0.710910 Y\n0.729248 0.729248 0.289090 Y\n0.423194 0.846387 0.500000 Y\n0.486183 0.243091 0.000000 Y\n0.000000 0.000000 0.791325 Y\n0.822681 0.645362 0.768307 Sn\n0.607047 0.214095 0.813829 Sn\n0.607047 0.214095 0.186171 Sn\n0.392953 0.607047 0.186171 Sn\n0.125924 0.411320 0.500000 Sn\n0.000000 0.500000 0.739792 Sn\n0.177319 0.822681 0.231693 Sn\n0.354638 0.177319 0.231693 Sn\n0.500000 0.000000 0.260208 Sn\n0.000000 0.161989 0.000000 Sn\n0.285396 0.411320 0.500000 Sn\n0.822681 0.645362 0.231693 Sn\n0.714604 0.125924 0.500000 Sn\n0.161989 0.161989 0.000000 Sn\n0.588680 0.714604 0.500000 Sn\n0.214095 0.607047 0.186171 Sn\n0.854057 0.000000 0.500000 Sn\n0.000000 0.500000 0.260208 Sn\n0.333333 0.666667 0.500000 Sn\n0.607047 0.392953 0.186171 Sn\n0.838011 0.000000 0.000000 Sn\n0.854057 0.854057 0.500000 Sn\n0.822681 0.177319 0.231693 Sn\n0.645362 0.822681 0.768307 Sn\n0.607047 0.392953 0.813829 Sn\n0.145943 0.000000 0.500000 Sn\n0.666667 0.333333 0.500000 Sn\n0.411320 0.285396 0.500000 Sn\n0.500000 0.000000 0.739792 Sn\n0.354638 0.177319 0.768307 Sn\n0.785905 0.392953 0.186171 Sn\n1.000000 0.854057 0.500000 Sn\n1.000000 0.838011 0.000000 Sn\n0.145943 0.145943 0.500000 Sn\n0.392953 0.607047 0.813829 Sn\n0.500000 0.500000 0.739792 Sn\n0.822681 0.177319 0.768307 Sn\n0.125924 0.714604 0.500000 Sn\n0.838011 0.838011 0.000000 Sn\n0.874076 0.285396 0.500000 Sn\n0.392953 0.785905 0.186171 Sn\n0.000000 0.612753 0.000000 Sn\n0.177319 0.354638 0.231693 Sn\n0.000000 0.145943 0.500000 Sn\n0.500000 0.500000 0.260208 Sn\n0.387247 0.000000 0.000000 Sn\n0.645362 0.822681 0.231693 Sn\n0.177319 0.354638 0.768307 Sn\n0.392953 0.785905 0.813829 Sn\n0.214095 0.607047 0.813829 Sn\n0.785905 0.392953 0.813829 Sn\n0.588680 0.874076 0.500000 Sn\n0.714604 0.588680 0.500000 Sn\n0.411320 0.125924 0.500000 Sn\n0.177319 0.822681 0.768307 Sn\n0.387247 0.387247 0.000000 Sn\n0.874076 0.588680 0.500000 Sn\n0.161989 0.000000 0.000000 Sn\n0.285396 0.874076 0.500000 Sn\n0.612753 0.612753 0.000000 Sn\n0.612753 0.000000 0.000000 Sn\n1.000000 0.387247 0.000000 Sn\n0.105767 0.658417 0.778894 Pd\n0.260452 0.739548 0.652819 Pd\n0.739548 0.260452 0.347181 Pd\n0.320715 0.235720 0.000000 Pd\n0.577060 0.000000 0.500000 Pd\n0.447350 0.341583 0.221106 Pd\n0.479096 0.739548 0.652819 Pd\n0.089110 0.544555 0.000000 Pd\n0.544555 0.455445 0.000000 Pd\n0.260452 0.739548 0.347181 Pd\n0.915005 0.679285 0.000000 Pd\n0.824896 0.912448 0.243298 Pd\n0.658417 0.552650 0.221106 Pd\n0.912448 0.087552 0.756702 Pd\n0.894233 0.341583 0.778894 Pd\n0.739548 0.479096 0.347181 Pd\n0.552650 0.658417 0.221106 Pd\n0.084995 0.764280 0.000000 Pd\n0.658417 0.105767 0.221106 Pd\n0.739548 0.479096 0.652819 Pd\n0.679285 0.764280 0.000000 Pd\n0.142114 0.857886 0.500000 Pd\n0.912448 0.824896 0.243298 Pd\n0.260452 0.520904 0.652819 Pd\n0.552650 0.658417 0.778894 Pd\n0.764280 0.679285 0.000000 Pd\n0.894233 0.341583 0.221106 Pd\n0.658417 0.552650 0.778894 Pd\n0.520904 0.260452 0.347181 Pd\n0.087552 0.175104 0.756702 Pd\n0.087552 0.175104 0.243298 Pd\n0.857886 0.715772 0.500000 Pd\n0.333333 0.666667 0.000000 Pd\n0.142114 0.284228 0.500000 Pd\n0.455445 0.910890 0.000000 Pd\n0.824896 0.912448 0.756702 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