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{
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"results": [
{
"id": "mp-1110782",
"created_at": "2022-09-04T14:45:17.979836Z",
"structure_string": "K2 Rb1 Ce1 Br6\n1.0\n0.000000 6.151277 6.151277\n6.151277 0.000000 6.151277\n6.151277 6.151277 0.000000\nK Rb Ce Br\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 Ce\n0.764555 0.235445 0.235445 Br\n0.235445 0.235445 0.764555 Br\n0.235445 0.764555 0.764555 Br\n0.235445 0.764555 0.235445 Br\n0.764555 0.235445 0.764555 Br\n0.764555 0.764555 0.235445 Br\n",
"nsites": 10,
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"elements": [
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],
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"density": 2.7938196495744263,
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"volume": 465.506606173065,
"volume_molar": 28.03346307084082,
"formula_full": "K2 Rb1 Ce1 Br6",
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"spacegroup": 225
},
{
"id": "mp-849644",
"created_at": "2022-09-04T14:45:18.003576Z",
"structure_string": "Li12 Mn8 P16 O56\n1.0\n9.844533 0.000000 0.000000\n0.000000 9.831562 0.000000\n0.000000 2.600801 11.078494\nLi Mn P O\n12 8 16 56\ndirect\n0.688574 0.157724 0.466554 Li\n0.355974 0.087637 0.973598 Li\n0.657860 0.149969 0.958761 Li\n0.859488 0.411559 0.029891 Li\n0.161339 0.328171 0.547513 Li\n0.471960 0.386430 0.448263 Li\n0.311426 0.657724 0.466554 Li\n0.644026 0.587637 0.973598 Li\n0.342140 0.649969 0.958761 Li\n0.140512 0.911559 0.029891 Li\n0.838661 0.828171 0.547513 Li\n0.528040 0.886430 0.448263 Li\n0.168523 0.205279 0.322816 Mn\n0.462648 0.254017 0.177011 Mn\n0.966880 0.238998 0.826684 Mn\n0.677375 0.298039 0.673073 Mn\n0.831477 0.705279 0.322816 Mn\n0.537352 0.754017 0.177011 Mn\n0.033120 0.738998 0.826684 Mn\n0.322625 0.798039 0.673073 Mn\n0.703313 0.022160 0.243091 P\n0.960438 0.118180 0.111488 P\n0.181267 0.060744 0.759076 P\n0.399297 0.123714 0.573249 P\n0.898756 0.381465 0.419784 P\n0.680960 0.437253 0.242699 P\n0.296687 0.522160 0.243091 P\n0.458012 0.381136 0.891437 P\n0.039562 0.618180 0.111488 P\n0.198884 0.473653 0.754103 P\n0.818733 0.560744 0.759076 P\n0.600703 0.623714 0.573249 P\n0.101244 0.881465 0.419784 P\n0.319040 0.937253 0.242699 P\n0.541988 0.881136 0.891437 P\n0.801116 0.973653 0.754103 P\n0.663157 0.025345 0.370643 O\n0.097471 0.037281 0.427580 O\n0.333468 0.083776 0.270793 O\n0.607923 0.102581 0.144874 O\n0.847394 0.097076 0.219866 O\n0.077043 0.185209 0.165950 O\n0.892742 0.224530 0.000287 O\n0.523075 0.022259 0.920198 O\n0.327496 0.116618 0.702944 O\n0.188451 0.059452 0.891573 O\n0.796818 0.121711 0.788900 O\n0.539448 0.188681 0.581275 O\n0.075448 0.173371 0.698198 O\n0.311592 0.224346 0.480111 O\n0.812177 0.290447 0.517538 O\n0.573171 0.334963 0.310890 O\n0.042930 0.326520 0.410369 O\n0.282661 0.367148 0.227867 O\n0.827695 0.376915 0.292562 O\n0.682953 0.434863 0.110316 O\n0.017255 0.481630 0.079286 O\n0.400697 0.271787 0.999125 O\n0.582176 0.320541 0.839398 O\n0.345821 0.402671 0.783770 O\n0.842628 0.416928 0.729245 O\n0.097147 0.385024 0.843581 O\n0.336843 0.525345 0.370643 O\n0.590059 0.474877 0.555849 O\n0.902529 0.537281 0.427580 O\n0.178858 0.482526 0.622254 O\n0.392077 0.602581 0.144874 O\n0.666532 0.583776 0.270793 O\n0.152606 0.597076 0.219866 O\n0.922957 0.685209 0.165950 O\n0.107258 0.724530 0.000287 O\n0.476925 0.522259 0.920198 O\n0.811549 0.559452 0.891573 O\n0.672504 0.616618 0.702944 O\n0.203182 0.621711 0.788900 O\n0.460552 0.688681 0.581275 O\n0.924552 0.673371 0.698198 O\n0.688408 0.724346 0.480111 O\n0.187823 0.790447 0.517538 O\n0.426829 0.834963 0.310890 O\n0.957070 0.826520 0.410369 O\n0.717339 0.867148 0.227867 O\n0.317047 0.934863 0.110316 O\n0.172305 0.876915 0.292562 O\n0.982745 0.981630 0.079286 O\n0.599303 0.771787 0.999125 O\n0.417824 0.820541 0.839398 O\n0.654179 0.902671 0.783770 O\n0.902853 0.885024 0.843581 O\n0.157372 0.916928 0.729245 O\n0.409941 0.974877 0.555849 O\n0.821142 0.982526 0.622254 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.964629821429502,
"density_atomic": 0.08580042895439842,
"volume": 1072.2557115524044,
"volume_molar": 7.018776984437541,
"formula_full": "Li12 Mn8 P16 O56",
"formula_reduced": "Li3Mn2(P2O7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -696.6181267000001,
"energy_per_atom": -7.571936159782609,
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"energy_uncorrected": -644.8021267,
"band_gap": 0.1887000000000001,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.320000Z",
"spacegroup": 7
},
{
"id": "mp-1079848",
"created_at": "2022-09-04T14:45:18.093242Z",
"structure_string": "Ga1 Fe2 Ag1 Te4\n1.0\n-3.109359 3.109359 6.094207\n3.109359 -3.109359 6.094207\n3.109359 3.109359 -6.094207\nGa Fe Ag Te\n1 2 1 4\ndirect\n0.500000 0.500000 0.000000 Ga\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.000000 0.000000 0.000000 Ag\n0.878340 0.390600 0.000000 Te\n0.390600 0.878340 0.000000 Te\n0.121660 0.121660 0.512260 Te\n0.609400 0.609400 0.487740 Te\n",
"nsites": 8,
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"elements": [
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"Fe",
"Ag",
"Te"
],
"chemical_system": "Ag-Fe-Ga-Te",
"density": 5.634391955067867,
"density_atomic": 0.03394462839657219,
"volume": 235.6779372140029,
"volume_molar": 17.741071399114595,
"formula_full": "Ga1 Fe2 Ag1 Te4",
"formula_reduced": "GaFe2AgTe4",
"formula_anonymous": "ABC2D4",
"energy": -37.0367456,
"energy_per_atom": -4.6295932,
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"energy_uncorrected": -35.3487456,
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"updated_at": "2021-11-28T01:37:03.711000Z",
"spacegroup": 121
},
{
"id": "mp-758274",
"created_at": "2022-09-04T14:45:18.025922Z",
"structure_string": "Li2 Fe8 B8 O24\n1.0\n5.248228 0.000000 0.000000\n-0.138067 9.130699 0.000000\n-2.493723 -4.525834 10.263602\nLi Fe B O\n2 8 8 24\ndirect\n0.002859 0.346078 0.333070 Li\n0.237123 0.592571 0.839223 Li\n0.975345 0.973290 0.622364 Fe\n0.736542 0.052922 0.117762 Fe\n0.530627 0.536562 0.374287 Fe\n0.764051 0.431510 0.874095 Fe\n0.236134 0.560596 0.128873 Fe\n0.487005 0.467006 0.614830 Fe\n0.011214 0.014784 0.367413 Fe\n0.265915 0.947123 0.876073 Fe\n0.980471 0.305649 0.625257 B\n0.731954 0.722385 0.120611 B\n0.515094 0.187403 0.373815 B\n0.762951 0.761315 0.868224 B\n0.473068 0.813164 0.630267 B\n0.238068 0.233149 0.123203 B\n0.034383 0.686864 0.375327 B\n0.263419 0.269215 0.869437 B\n0.004553 0.226190 0.153175 O\n0.866965 0.874172 0.180455 O\n0.868992 0.590602 0.064773 O\n0.904693 0.560635 0.380539 O\n0.965158 0.843223 0.429764 O\n0.759363 0.173614 0.341103 O\n0.750857 0.339906 0.669837 O\n0.471663 0.698587 0.108623 O\n0.380076 0.381909 0.160061 O\n0.524120 0.654130 0.580573 O\n0.633966 0.928919 0.629516 O\n0.350646 0.094799 0.059500 O\n0.628446 0.892564 0.912568 O\n0.357341 0.061971 0.360449 O\n0.432948 0.343600 0.422458 O\n0.618798 0.608525 0.825676 O\n0.520949 0.281291 0.870586 O\n0.245131 0.666137 0.317423 O\n0.245776 0.848545 0.678167 O\n0.029854 0.148111 0.567691 O\n0.155280 0.431496 0.646567 O\n0.139130 0.410351 0.911120 O\n0.115609 0.121155 0.824516 O\n0.023133 0.773985 0.866406 O\n",
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"elements": [
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"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.143664404057457,
"density_atomic": 0.08539506384589311,
"volume": 491.831706757602,
"volume_molar": 7.052094686488863,
"formula_full": "Li2 Fe8 B8 O24",
"formula_reduced": "LiFe4(BO3)4",
"formula_anonymous": "AB4C4D12",
"energy": -337.29988164,
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"updated_at": "2021-11-28T01:37:05.403000Z",
"spacegroup": 1
},
{
"id": "mp-545529",
"created_at": "2022-09-04T14:45:18.071994Z",
"structure_string": "Nd1 Bi2 Cl1 O4\n1.0\n3.960283 0.000000 0.000000\n0.000000 3.960283 0.000000\n0.000000 0.000000 9.168519\nNd Bi Cl O\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.719400 Bi\n0.500000 0.500000 0.280600 Bi\n0.000000 0.000000 0.500000 Cl\n0.000000 0.500000 0.839296 O\n0.000000 0.500000 0.160704 O\n0.500000 0.000000 0.160704 O\n0.500000 0.000000 0.839296 O\n",
"nsites": 8,
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"elements": [
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],
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"density": 7.640609667500462,
"density_atomic": 0.05563375256689454,
"volume": 143.79759823644335,
"volume_molar": 10.82461721912237,
"formula_full": "Nd1 Bi2 Cl1 O4",
"formula_reduced": "NdBi2ClO4",
"formula_anonymous": "ABC2D4",
"energy": -53.44310849,
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"spacegroup": 123
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{
"id": "mp-696329",
"created_at": "2022-09-04T14:45:18.102910Z",
"structure_string": "Rb2 Ca2 H12 N6\n1.0\n6.017326 3.690700 0.000000\n-6.017326 3.690700 0.000000\n0.000000 2.351095 6.251559\nRb Ca H N\n2 2 12 6\ndirect\n0.289174 0.710826 0.750000 Rb\n0.710826 0.289174 0.250000 Rb\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.096847 0.685300 0.335641 H\n0.314700 0.903153 0.164359 H\n0.903153 0.314700 0.664359 H\n0.685300 0.096847 0.835641 H\n0.197251 0.464739 0.198179 H\n0.535261 0.802749 0.301821 H\n0.802749 0.535261 0.801821 H\n0.464739 0.197251 0.698179 H\n0.675859 0.657265 0.886969 H\n0.342735 0.324141 0.613031 H\n0.324141 0.342735 0.113031 H\n0.657265 0.675859 0.386969 H\n0.847020 0.152980 0.750000 N\n0.152980 0.847020 0.250000 N\n0.165775 0.317835 0.165283 N\n0.682165 0.834225 0.334717 N\n0.834225 0.682165 0.834717 N\n0.317835 0.165775 0.665283 N\n",
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"elements": [
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"formula_full": "Rb2 Ca2 H12 N6",
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"updated_at": "2021-11-28T01:36:54.941000Z",
"spacegroup": 15
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{
"id": "mp-1216940",
"created_at": "2022-09-04T14:45:18.026194Z",
"structure_string": "U2 Ga10 Co1 Ni1\n1.0\n4.248271 0.000000 0.000000\n0.000000 4.248271 0.000000\n0.000000 0.000000 13.617593\nU Ga Co Ni\n2 10 1 1\ndirect\n0.000000 0.000000 0.751165 U\n0.000000 0.000000 0.248835 U\n0.500000 0.000000 0.096099 Ga\n0.500000 0.000000 0.597678 Ga\n0.000000 0.500000 0.096099 Ga\n0.000000 0.500000 0.597678 Ga\n0.500000 0.000000 0.903901 Ga\n0.500000 0.000000 0.402322 Ga\n0.000000 0.500000 0.903901 Ga\n0.000000 0.500000 0.402322 Ga\n0.500000 0.500000 0.750499 Ga\n0.500000 0.500000 0.249501 Ga\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Ni\n",
"nsites": 14,
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"Co",
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],
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"density": 8.7221142699575,
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"volume": 245.76768331596628,
"volume_molar": 10.571768451341804,
"formula_full": "U2 Ga10 Co1 Ni1",
"formula_reduced": "U2Ga10CoNi",
"formula_anonymous": "ABC2D10",
"energy": -70.33738755,
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"updated_at": "2021-11-28T01:37:01.477000Z",
"spacegroup": 123
},
{
"id": "mp-1114003",
"created_at": "2022-09-04T14:45:18.030701Z",
"structure_string": "Rb2 Sc1 Tl1 Cl6\n1.0\n0.000000 5.560581 5.560581\n5.560581 0.000000 5.560581\n5.560581 5.560581 0.000000\nRb Sc Tl Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Tl\n0.775306 0.224694 0.224694 Cl\n0.224694 0.224694 0.775306 Cl\n0.224694 0.775306 0.775306 Cl\n0.224694 0.775306 0.224694 Cl\n0.775306 0.224694 0.775306 Cl\n0.775306 0.775306 0.224694 Cl\n",
"nsites": 10,
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"elements": [
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"volume": 343.8670080710272,
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"formula_full": "Rb2 Sc1 Tl1 Cl6",
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"formula_anonymous": "ABC2D6",
"energy": -43.84308555,
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"spacegroup": 225
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{
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