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{
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"results": [
{
"id": "mp-1023278",
"created_at": "2022-09-04T14:48:25.318730Z",
"structure_string": "Ba2 Mg12 Al2\n1.0\n5.106546 0.000000 0.000000\n0.000000 7.092492 0.000000\n0.000000 0.000000 11.955238\nBa Mg Al\n2 12 2\ndirect\n0.500000 0.500000 0.168588 Ba\n0.500000 0.000000 0.668588 Ba\n0.000000 0.217068 0.072350 Mg\n0.000000 0.782932 0.072350 Mg\n0.000000 0.500000 0.833928 Mg\n0.500000 0.234041 0.918873 Mg\n0.500000 0.765959 0.918873 Mg\n0.500000 0.500000 0.662483 Mg\n0.000000 0.717068 0.572350 Mg\n0.000000 0.282932 0.572350 Mg\n0.000000 0.000000 0.333928 Mg\n0.500000 0.734041 0.418873 Mg\n0.500000 0.265959 0.418873 Mg\n0.500000 0.000000 0.162483 Mg\n0.000000 0.500000 0.352555 Al\n0.000000 0.000000 0.852555 Al\n",
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"spacegroup": 38
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{
"id": "mp-30412",
"created_at": "2022-09-04T14:48:25.321861Z",
"structure_string": "Pb12 Au4\n1.0\n-6.110320 6.110320 3.039749\n6.110320 -6.110320 3.039749\n6.110320 6.110320 -3.039749\nPb Au\n12 4\ndirect\n0.140896 0.500000 0.640896 Pb\n0.500000 0.859104 0.359104 Pb\n0.500000 0.140896 0.640896 Pb\n0.859104 0.500000 0.359104 Pb\n0.160026 0.160026 0.808213 Pb\n0.648187 0.839974 0.000000 Pb\n0.839974 0.648187 0.000000 Pb\n0.351813 0.351813 0.191787 Pb\n0.562664 0.562664 0.599090 Pb\n0.036425 0.437336 0.000000 Pb\n0.437336 0.036425 0.000000 Pb\n0.963575 0.963575 0.400910 Pb\n0.705964 0.000000 0.705964 Au\n0.000000 0.294036 0.294036 Au\n0.000000 0.705964 0.705964 Au\n0.294036 0.000000 0.294036 Au\n",
"nsites": 16,
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"elements": [
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"volume": 453.9684023546395,
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"formula_full": "Pb12 Au4",
"formula_reduced": "Pb3Au",
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"updated_at": "2021-11-28T01:39:35.041000Z",
"spacegroup": 121
},
{
"id": "mp-998591",
"created_at": "2022-09-04T14:48:25.337011Z",
"structure_string": "Li2 Sn2 Cl6\n1.0\n6.442671 -3.501020 0.000000\n6.442671 3.501020 0.000000\n4.540177 0.000000 5.757773\nLi Sn Cl\n2 2 6\ndirect\n0.693998 0.693998 0.693998 Li\n0.193998 0.193998 0.193998 Li\n0.998280 0.998280 0.998280 Sn\n0.498280 0.498280 0.498280 Sn\n0.027889 0.412657 0.838676 Cl\n0.412657 0.838676 0.027889 Cl\n0.838676 0.027889 0.412657 Cl\n0.527889 0.338676 0.912657 Cl\n0.912657 0.527889 0.338676 Cl\n0.338676 0.912657 0.527889 Cl\n",
"nsites": 10,
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"elements": [
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"Sn",
"Cl"
],
"chemical_system": "Cl-Li-Sn",
"density": 2.9664751638001454,
"density_atomic": 0.03849948494380013,
"volume": 259.7437346135296,
"volume_molar": 15.642133313707598,
"formula_full": "Li2 Sn2 Cl6",
"formula_reduced": "LiSnCl3",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:39:12.125000Z",
"spacegroup": 161
},
{
"id": "mp-1026396",
"created_at": "2022-09-04T14:48:25.342530Z",
"structure_string": "K1 Li1 Mg14\n1.0\n6.619090 0.000000 0.000000\n-3.309545 5.732299 -0.000000\n-0.000000 0.000000 10.360707\nK Li Mg\n1 1 14\ndirect\n0.166667 0.333333 0.125000 K\n0.166667 0.333333 0.625000 Li\n0.172780 0.836390 0.125000 Mg\n0.167120 0.833560 0.625000 Mg\n0.663610 0.327220 0.125000 Mg\n0.666440 0.332880 0.625000 Mg\n0.663610 0.836390 0.125000 Mg\n0.666440 0.833560 0.625000 Mg\n0.337211 0.162789 0.386354 Mg\n0.337211 0.162789 0.863646 Mg\n0.337211 0.674422 0.386354 Mg\n0.337211 0.674422 0.863646 Mg\n0.825578 0.162789 0.386354 Mg\n0.825578 0.162789 0.863646 Mg\n0.833333 0.666667 0.371173 Mg\n0.833333 0.666667 0.878827 Mg\n",
"nsites": 16,
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"elements": [
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],
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"volume": 393.11219237506003,
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"formula_full": "K1 Li1 Mg14",
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"updated_at": "2021-11-28T01:39:41.899000Z",
"spacegroup": 187
},
{
"id": "mp-11749",
"created_at": "2022-09-04T14:48:25.343301Z",
"structure_string": "Tm10 Si4 Sb4\n1.0\n3.867731 -7.474599 0.000000\n3.867731 7.474599 0.000000\n0.000000 0.000000 7.758595\nTm Si Sb\n10 4 4\ndirect\n0.540153 0.789780 0.164453 Tm\n0.289780 0.040153 0.335547 Tm\n0.210220 0.459847 0.835547 Tm\n0.959847 0.710220 0.664453 Tm\n0.710220 0.959847 0.664453 Tm\n0.459847 0.210220 0.835547 Tm\n0.789780 0.540153 0.164453 Tm\n0.040153 0.289780 0.335547 Tm\n0.500000 0.500000 0.500000 Tm\n0.000000 0.000000 0.000000 Tm\n0.633428 0.633428 0.867795 Si\n0.133428 0.133428 0.632205 Si\n0.866572 0.866572 0.367795 Si\n0.366572 0.366572 0.132205 Si\n0.293890 0.706110 0.500000 Sb\n0.206110 0.793890 0.000000 Sb\n0.706110 0.293890 0.500000 Sb\n0.793890 0.206110 0.000000 Sb\n",
"nsites": 18,
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"elements": [
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"Si",
"Sb"
],
"chemical_system": "Sb-Si-Tm",
"density": 8.471987425616698,
"density_atomic": 0.040125020512940396,
"volume": 448.59790150624264,
"volume_molar": 15.008442819506717,
"formula_full": "Tm10 Si4 Sb4",
"formula_reduced": "Tm5(SiSb)2",
"formula_anonymous": "A2B2C5",
"energy": -99.54374029,
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"updated_at": "2021-11-28T01:39:36.129000Z",
"spacegroup": 64
},
{
"id": "mp-867275",
"created_at": "2022-09-04T14:48:25.466418Z",
"structure_string": "Be1 V1 Os2\n1.0\n0.000000 2.935675 2.935675\n2.935675 0.000000 2.935675\n2.935675 2.935675 0.000000\nBe V Os\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 V\n0.250000 0.250000 0.250000 Os\n0.750000 0.750000 0.750000 Os\n",
"nsites": 4,
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"elements": [
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"V",
"Os"
],
"chemical_system": "Be-Os-V",
"density": 14.45293271727914,
"density_atomic": 0.07905076413892391,
"volume": 50.600396385421334,
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"formula_full": "Be1 V1 Os2",
"formula_reduced": "BeVOs2",
"formula_anonymous": "ABC2",
"energy": -36.27136137,
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"updated_at": "2021-11-28T01:39:09.102000Z",
"spacegroup": 225
},
{
"id": "mp-1195275",
"created_at": "2022-09-04T14:48:25.352045Z",
"structure_string": "Rb8 H24 C8 N16 O8\n1.0\n7.359182 0.000000 0.000000\n0.000000 7.629613 0.000000\n0.000000 0.000000 14.280165\nRb H C N O\n8 24 8 16 8\ndirect\n0.395101 0.957507 0.189483 Rb\n0.895101 0.542493 0.810517 Rb\n0.604899 0.457507 0.310517 Rb\n0.104899 0.042493 0.689483 Rb\n0.604899 0.042493 0.810517 Rb\n0.104899 0.457507 0.189483 Rb\n0.395101 0.542493 0.689483 Rb\n0.895101 0.957507 0.310517 Rb\n0.889402 0.910360 0.962459 H\n0.389402 0.589640 0.037541 H\n0.110598 0.410360 0.537541 H\n0.610598 0.089640 0.462459 H\n0.110598 0.089640 0.037541 H\n0.610598 0.410360 0.962459 H\n0.889402 0.589640 0.462459 H\n0.389402 0.910360 0.537541 H\n0.714980 0.759833 0.977449 H\n0.214980 0.740167 0.022551 H\n0.285020 0.259833 0.522551 H\n0.785020 0.240167 0.477449 H\n0.285020 0.240167 0.022551 H\n0.785020 0.259833 0.977449 H\n0.714980 0.740167 0.477449 H\n0.214980 0.759833 0.522551 H\n0.671124 0.646939 0.119635 H\n0.171124 0.853061 0.880365 H\n0.328876 0.146939 0.380365 H\n0.828876 0.353061 0.619635 H\n0.328876 0.353061 0.880365 H\n0.828876 0.146939 0.119635 H\n0.671124 0.853061 0.619635 H\n0.171124 0.646939 0.380365 H\n0.880922 0.794084 0.093063 C\n0.380922 0.705916 0.906937 C\n0.119078 0.294084 0.406937 C\n0.619078 0.205916 0.593063 C\n0.119078 0.205916 0.906937 C\n0.619078 0.294084 0.093063 C\n0.880922 0.705916 0.593063 C\n0.380922 0.794084 0.406937 C\n0.840088 0.802525 0.997510 N\n0.340088 0.697475 0.002490 N\n0.159912 0.302525 0.502490 N\n0.659912 0.197475 0.497510 N\n0.159912 0.197475 0.002490 N\n0.659912 0.302525 0.997510 N\n0.840088 0.697475 0.497510 N\n0.340088 0.802525 0.502490 N\n0.780314 0.702403 0.153159 N\n0.280314 0.797597 0.846841 N\n0.219686 0.202403 0.346841 N\n0.719686 0.297597 0.653159 N\n0.219686 0.297597 0.846841 N\n0.719686 0.202403 0.153159 N\n0.780314 0.797597 0.653159 N\n0.280314 0.702403 0.346841 N\n0.027911 0.874898 0.118821 O\n0.527911 0.625102 0.881179 O\n0.972089 0.374898 0.381179 O\n0.472089 0.125102 0.618821 O\n0.972089 0.125102 0.881179 O\n0.472089 0.374898 0.118821 O\n0.027911 0.625102 0.618821 O\n0.527911 0.874898 0.381179 O\n",
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],
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"density": 2.3943470162265936,
"density_atomic": 0.07982054619605468,
"volume": 801.7985725480208,
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"formula_full": "Rb8 H24 C8 N16 O8",
"formula_reduced": "RbH3CN2O",
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"energy": -388.62141903,
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"spacegroup": 61
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{
"id": "mp-1209284",
"created_at": "2022-09-04T14:48:25.370680Z",
"structure_string": "Re12 Te16 Br12\n1.0\n9.573986 0.000000 0.000000\n1.252551 9.511307 0.000000\n1.338166 1.175010 13.555710\nRe Te Br\n12 16 12\ndirect\n0.689378 0.468273 0.944464 Re\n0.310622 0.531727 0.055536 Re\n0.439081 0.422185 0.890426 Re\n0.560919 0.577815 0.109574 Re\n0.889116 0.182237 0.500225 Re\n0.110884 0.817763 0.499775 Re\n0.480361 0.682640 0.932254 Re\n0.519639 0.317360 0.067746 Re\n0.834622 0.913905 0.506664 Re\n0.165378 0.086095 0.493336 Re\n0.989809 0.988049 0.640591 Re\n0.010191 0.011951 0.359409 Re\n0.737032 0.727647 0.988104 Te\n0.262968 0.272353 0.011896 Te\n0.272442 0.892998 0.636344 Te\n0.727558 0.107002 0.363656 Te\n0.224389 0.637610 0.875119 Te\n0.775611 0.362390 0.124881 Te\n0.952472 0.737751 0.366742 Te\n0.047528 0.262249 0.633258 Te\n0.293597 0.913945 0.353027 Te\n0.706403 0.086055 0.646973 Te\n0.606966 0.583766 0.762994 Te\n0.393034 0.416234 0.237006 Te\n0.934068 0.716394 0.652334 Te\n0.065932 0.283606 0.347666 Te\n0.652305 0.204815 0.900259 Te\n0.347695 0.795185 0.099741 Te\n0.448169 0.935666 0.848312 Br\n0.551831 0.064334 0.151688 Br\n0.637693 0.680653 0.258290 Br\n0.362307 0.319347 0.741710 Br\n0.608042 0.795701 0.516056 Br\n0.391958 0.204299 0.483944 Br\n0.945089 0.421476 0.867847 Br\n0.054911 0.578524 0.132153 Br\n0.979843 0.976968 0.830031 Br\n0.020157 0.023032 0.169969 Br\n0.741117 0.422267 0.498935 Br\n0.258883 0.577733 0.501065 Br\n",
"nsites": 40,
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"elements": [
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],
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"density": 7.042143733738746,
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"volume": 1234.398135804503,
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"formula_full": "Re12 Te16 Br12",
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"formula_anonymous": "A3B3C4",
"energy": -242.1504102,
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"spacegroup": 2
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{
"id": "mp-541908",
"created_at": "2022-09-04T14:48:25.394937Z",
"structure_string": "K4 Sb4 F24\n1.0\n-5.199386 5.199386 5.199386\n5.199386 -5.199386 5.199386\n5.199386 5.199386 -5.199386\nK Sb F\n4 4 24\ndirect\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.500000 0.000000 Sb\n0.664375 0.198035 0.245533 F\n0.966340 0.047498 0.301965 F\n0.418842 0.254467 0.452502 F\n0.254467 0.452502 0.418842 F\n0.081158 0.533660 0.835625 F\n0.245533 0.664375 0.198035 F\n0.198035 0.245533 0.664375 F\n0.301965 0.966340 0.047498 F\n0.533660 0.835625 0.081158 F\n0.452502 0.418842 0.254467 F\n0.835625 0.081158 0.533660 F\n0.047498 0.301965 0.966340 F\n0.335625 0.801965 0.754467 F\n0.033660 0.952502 0.698035 F\n0.581158 0.745533 0.547498 F\n0.745533 0.547498 0.581158 F\n0.918842 0.466340 0.164375 F\n0.754467 0.335625 0.801965 F\n0.801965 0.754467 0.335625 F\n0.698035 0.033660 0.952502 F\n0.466340 0.164375 0.918842 F\n0.547498 0.581158 0.745533 F\n0.164375 0.918842 0.466340 F\n0.952502 0.698035 0.033660 F\n",
"nsites": 32,
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"volume": 562.2327928036244,
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},
{
"id": "mp-1194806",
"created_at": "2022-09-04T14:48:25.707484Z",
"structure_string": "Zn6 H48 C24 Br16 O12\n1.0\n9.233259 0.000000 0.000000\n-3.384102 11.108971 0.000000\n-0.461235 -3.899174 15.170147\nZn H C Br O\n6 48 24 16 12\ndirect\n0.245068 0.850789 0.797204 Zn\n0.754932 0.149211 0.202796 Zn\n0.054460 0.744350 0.002768 Zn\n0.945540 0.255650 0.997232 Zn\n0.470660 0.400610 0.567095 Zn\n0.529340 0.599390 0.432905 Zn\n0.358686 0.653212 0.026914 H\n0.641314 0.346788 0.973086 H\n0.391833 0.594026 0.916156 H\n0.608167 0.405974 0.083844 H\n0.159556 0.452353 0.871079 H\n0.840444 0.547647 0.128921 H\n0.001063 0.508373 0.860729 H\n0.998937 0.491627 0.139271 H\n0.559684 0.811227 0.979997 H\n0.440316 0.188773 0.020003 H\n0.395301 0.863255 0.997722 H\n0.604699 0.136745 0.002278 H\n0.117519 0.469108 0.718394 H\n0.882481 0.530892 0.281606 H\n0.295384 0.576401 0.768847 H\n0.704616 0.423599 0.231153 H\n0.484994 0.715735 0.700591 H\n0.515006 0.284265 0.299409 H\n0.637032 0.852783 0.699896 H\n0.362968 0.147217 0.300104 H\n0.450692 0.174487 0.729157 H\n0.549308 0.825513 0.270843 H\n0.510904 0.117041 0.815951 H\n0.489096 0.882959 0.184049 H\n0.880972 0.742745 0.763182 H\n0.119028 0.257255 0.236818 H\n0.849349 0.714905 0.644639 H\n0.150651 0.285095 0.355361 H\n0.643535 0.934405 0.860317 H\n0.356465 0.065595 0.139683 H\n0.636700 0.773911 0.842142 H\n0.363300 0.226089 0.157858 H\n0.151523 0.145865 0.736101 H\n0.848477 0.854135 0.263899 H\n0.205581 0.041637 0.648782 H\n0.794419 0.958363 0.351218 H\n0.595096 0.013841 0.681770 H\n0.404904 0.986159 0.318230 H\n0.411633 0.970419 0.621656 H\n0.588367 0.029581 0.378344 H\n0.939915 0.946098 0.662533 H\n0.060085 0.053902 0.337467 H\n0.975556 0.970274 0.780436 H\n0.024444 0.029726 0.219564 H\n0.030848 0.596800 0.622119 H\n0.969152 0.403200 0.377881 H\n0.907292 0.540154 0.700576 H\n0.092708 0.459846 0.299424 H\n0.349519 0.663844 0.959243 C\n0.650481 0.336156 0.040757 C\n0.124355 0.530668 0.858779 C\n0.875645 0.469332 0.141221 C\n0.440297 0.793910 0.956250 C\n0.559703 0.206090 0.043750 C\n0.171808 0.553725 0.770938 C\n0.828192 0.446275 0.229062 C\n0.535634 0.815332 0.731759 C\n0.464366 0.184668 0.268241 C\n0.436200 0.091186 0.754424 C\n0.563800 0.908814 0.245576 C\n0.933238 0.729546 0.700648 C\n0.066762 0.270454 0.299352 C\n0.574653 0.837480 0.829834 C\n0.425347 0.162520 0.170166 C\n0.168479 0.053801 0.715395 C\n0.831521 0.946199 0.284605 C\n0.472043 0.988934 0.687215 C\n0.527957 0.011066 0.312785 C\n0.023040 0.952663 0.716749 C\n0.976960 0.047337 0.283251 C\n0.995065 0.620571 0.688588 C\n0.004935 0.379429 0.311412 C\n0.143965 0.925853 0.935053 Br\n0.856035 0.074147 0.064947 Br\n0.796143 0.637572 0.955324 Br\n0.203857 0.362428 0.044676 Br\n0.152269 0.799999 0.152659 Br\n0.847731 0.200001 0.847341 Br\n0.550021 0.458838 0.720148 Br\n0.449979 0.541162 0.279852 Br\n0.325061 0.180860 0.509471 Br\n0.674939 0.819140 0.490529 Br\n0.315889 0.527814 0.522652 Br\n0.684111 0.472186 0.477348 Br\n0.021535 0.197334 0.547073 Br\n0.978465 0.802666 0.452927 Br\n0.769577 0.210905 0.570942 Br\n0.230423 0.789095 0.429058 Br\n0.127177 0.656338 0.752690 O\n0.872823 0.343662 0.247310 O\n0.060990 0.837780 0.702607 O\n0.939010 0.162220 0.297393 O\n0.283202 0.046765 0.777421 O\n0.716798 0.953235 0.222579 O\n0.422067 0.873555 0.715328 O\n0.577933 0.126445 0.284672 O\n0.431170 0.809591 0.867301 O\n0.568830 0.190409 0.132699 O\n0.190025 0.639405 0.931034 O\n0.809975 0.360595 0.068966 O\n",
"nsites": 106,
"nelements": 5,
"elements": [
"Zn",
"H",
"C",
"Br",
"O"
],
"chemical_system": "Br-C-H-O-Zn",
"density": 2.3472753783708997,
"density_atomic": 0.0681219741296378,
"volume": 1556.0324161815888,
"volume_molar": 8.84023229940418,
"formula_full": "Zn6 H48 C24 Br16 O12",
"formula_reduced": "Zn3H24C12(Br4O3)2",
"formula_anonymous": "A3B6C8D12E24",
"energy": -528.72069924,
"energy_per_atom": -4.987931124905661,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -520.47669924,
"band_gap": 2.1113,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007958,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:35.282000Z",
"spacegroup": 2
},
{
"id": "mp-1193877",
"created_at": "2022-09-04T14:48:25.365951Z",
"structure_string": "Bi6 Te4 Cl20\n1.0\n7.496019 0.000000 0.000000\n0.297175 8.960643 0.000000\n1.696686 0.493099 14.130567\nBi Te Cl\n6 4 20\ndirect\n0.923992 0.974435 0.832242 Bi\n0.076008 0.025565 0.167758 Bi\n0.895840 0.518301 0.259553 Bi\n0.104160 0.481699 0.740447 Bi\n0.406472 0.733142 0.968552 Bi\n0.593528 0.266858 0.031448 Bi\n0.598479 0.838871 0.573836 Te\n0.401521 0.161129 0.426164 Te\n0.321793 0.870769 0.464631 Te\n0.678207 0.129231 0.535369 Te\n0.741259 0.967444 0.019502 Cl\n0.258741 0.032556 0.980498 Cl\n0.414470 0.456282 0.898177 Cl\n0.585530 0.543718 0.101823 Cl\n0.776146 0.712356 0.843549 Cl\n0.223854 0.287644 0.156451 Cl\n0.809723 0.796203 0.266344 Cl\n0.190277 0.203797 0.733656 Cl\n0.278234 0.784330 0.802592 Cl\n0.721766 0.215670 0.197408 Cl\n0.640428 0.118602 0.800526 Cl\n0.359572 0.881398 0.199474 Cl\n0.906128 0.323680 0.947701 Cl\n0.093872 0.676320 0.052299 Cl\n0.659897 0.467294 0.400396 Cl\n0.340103 0.532706 0.599604 Cl\n0.861474 0.460519 0.636769 Cl\n0.138526 0.539481 0.363231 Cl\n0.961918 0.912385 0.648522 Cl\n0.038082 0.087615 0.351478 Cl\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Bi",
"Te",
"Cl"
],
"chemical_system": "Bi-Cl-Te",
"density": 4.327169404834273,
"density_atomic": 0.03160762123830828,
"volume": 949.1381769546184,
"volume_molar": 19.052812341035,
"formula_full": "Bi6 Te4 Cl20",
"formula_reduced": "Bi3(TeCl5)2",
"formula_anonymous": "A2B3C10",
"energy": -109.22809534,
"energy_per_atom": -3.6409365113333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.94809534,
"band_gap": 1.2582,
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"is_magnetic": false,
"total_magnetization": 0.0024578,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:12.972000Z",
"spacegroup": 2
},
{
"id": "mp-19968",
"created_at": "2022-09-04T14:48:25.596627Z",
"structure_string": "Ca2 In4 Cu2\n1.0\n2.243710 -5.409313 0.000000\n2.243710 5.409313 0.000000\n0.000000 0.000000 7.506358\nCa In Cu\n2 4 2\ndirect\n0.067998 0.932002 0.250000 Ca\n0.932002 0.067998 0.750000 Ca\n0.642248 0.357752 0.550027 In\n0.357752 0.642248 0.449973 In\n0.642248 0.357752 0.949973 In\n0.357752 0.642248 0.050027 In\n0.212973 0.787027 0.750000 Cu\n0.787027 0.212973 0.250000 Cu\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ca",
"In",
"Cu"
],
"chemical_system": "Ca-Cu-In",
"density": 6.074271208762362,
"density_atomic": 0.043905798771197976,
"volume": 182.20827826614936,
"volume_molar": 13.716048741950003,
"formula_full": "Ca2 In4 Cu2",
"formula_reduced": "CaIn2Cu",
"formula_anonymous": "ABC2",
"energy": -25.67085327,
"energy_per_atom": -3.20885665875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.67085327,
"band_gap": 0.0,
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"total_magnetization": 0.0004846,
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"updated_at": "2021-11-28T01:39:15.997000Z",
"spacegroup": 63
}
]
}