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"results": [
{
"id": "mp-1190456",
"created_at": "2022-09-04T14:41:59.850452Z",
"structure_string": "Mn2 B4 H16\n1.0\n5.599874 0.000000 0.000000\n0.000000 5.599874 0.000000\n0.000000 0.000000 5.952875\nMn B H\n2 4 16\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.251592 0.248408 0.250000 B\n0.248408 0.748408 0.750000 B\n0.751592 0.251592 0.750000 B\n0.748408 0.751592 0.250000 B\n0.465703 0.280920 0.286166 H\n0.034297 0.780920 0.786166 H\n0.719080 0.465703 0.713834 H\n0.780920 0.965703 0.213834 H\n0.534297 0.719080 0.286166 H\n0.965703 0.219080 0.786166 H\n0.280920 0.534297 0.713834 H\n0.219080 0.034297 0.213834 H\n0.675075 0.139716 0.586787 H\n0.824925 0.639716 0.086787 H\n0.860284 0.675075 0.413213 H\n0.639716 0.175075 0.913213 H\n0.324925 0.860284 0.586787 H\n0.175075 0.360284 0.086787 H\n0.139716 0.324925 0.413213 H\n0.360284 0.824925 0.913213 H\n",
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{
"id": "mp-1199514",
"created_at": "2022-09-04T14:41:59.854392Z",
"structure_string": "Rh4 N20 Cl12\n1.0\n6.722753 0.000000 0.000000\n0.000000 7.234626 0.000000\n0.000000 0.000000 14.330287\nRh N Cl\n4 20 12\ndirect\n0.250000 0.295090 0.592292 Rh\n0.250000 0.204910 0.092292 Rh\n0.750000 0.704910 0.407708 Rh\n0.750000 0.795090 0.907708 Rh\n0.563184 0.298504 0.626068 N\n0.936816 0.201496 0.126068 N\n0.063184 0.701496 0.373932 N\n0.436816 0.798504 0.873932 N\n0.436816 0.701496 0.373932 N\n0.063184 0.798504 0.873932 N\n0.936816 0.298504 0.626068 N\n0.563184 0.201496 0.126068 N\n0.250000 0.185781 0.453958 N\n0.250000 0.314219 0.953958 N\n0.750000 0.814219 0.546042 N\n0.750000 0.685781 0.046042 N\n0.250000 0.132534 0.683458 N\n0.250000 0.367466 0.183458 N\n0.750000 0.867466 0.316542 N\n0.750000 0.632534 0.816542 N\n0.250000 0.534093 0.612533 N\n0.250000 0.965907 0.112533 N\n0.750000 0.465907 0.387467 N\n0.750000 0.034093 0.887467 N\n0.250000 0.735353 0.431489 Cl\n0.250000 0.764647 0.931489 Cl\n0.750000 0.264647 0.568511 Cl\n0.750000 0.235353 0.068511 Cl\n0.538799 0.757516 0.609771 Cl\n0.961201 0.742484 0.109771 Cl\n0.038799 0.242484 0.390229 Cl\n0.461201 0.257516 0.890229 Cl\n0.461201 0.242484 0.390229 Cl\n0.038799 0.257516 0.890229 Cl\n0.961201 0.757516 0.609771 Cl\n0.538799 0.742484 0.109771 Cl\n",
"nsites": 36,
"nelements": 3,
"elements": [
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],
"chemical_system": "Cl-N-Rh",
"density": 2.66169804910498,
"density_atomic": 0.05165167056720855,
"volume": 696.9764889435129,
"volume_molar": 11.659140341190051,
"formula_full": "Rh4 N20 Cl12",
"formula_reduced": "RhN5Cl3",
"formula_anonymous": "AB3C5",
"energy": -174.82033452,
"energy_per_atom": -4.856120403333333,
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"energy_uncorrected": -160.23233452,
"band_gap": 0.4066999999999999,
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"total_magnetization": 4.0009977,
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"updated_at": "2021-11-28T01:35:36.561000Z",
"spacegroup": 62
},
{
"id": "mp-1032374",
"created_at": "2022-09-04T14:41:59.900666Z",
"structure_string": "Na1 Mg6 Fe1 O8\n1.0\n8.631445 0.000000 0.000000\n0.000000 4.274016 0.000000\n0.000000 0.000000 4.274016\nNa Mg Fe O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250633 0.000000 0.500000 Mg\n0.749367 0.000000 0.500000 Mg\n0.250633 0.500000 0.000000 Mg\n0.749367 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Fe\n0.240677 0.000000 0.000000 O\n0.759323 0.000000 0.000000 O\n0.264707 0.500000 0.500000 O\n0.735293 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
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"elements": [
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"Fe",
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],
"chemical_system": "Fe-Mg-Na-O",
"density": 3.7140647257480346,
"density_atomic": 0.1014761981569915,
"volume": 157.67244231249938,
"volume_molar": 5.93453525986782,
"formula_full": "Na1 Mg6 Fe1 O8",
"formula_reduced": "NaMg6FeO8",
"formula_anonymous": "ABC6D8",
"energy": -101.51902646,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.530000Z",
"spacegroup": 123
},
{
"id": "mp-1102615",
"created_at": "2022-09-04T14:41:59.901459Z",
"structure_string": "Ce4 Te4 Cl4\n1.0\n4.483857 0.000000 0.000000\n0.000000 7.928495 0.000000\n0.000000 0.000000 9.433567\nCe Te Cl\n4 4 4\ndirect\n0.250000 0.238281 0.633071 Ce\n0.250000 0.738281 0.866929 Ce\n0.750000 0.761719 0.366929 Ce\n0.750000 0.261719 0.133071 Ce\n0.250000 0.461766 0.332174 Te\n0.250000 0.961766 0.167826 Te\n0.750000 0.538234 0.667826 Te\n0.750000 0.038234 0.832174 Te\n0.250000 0.864560 0.560539 Cl\n0.250000 0.364560 0.939461 Cl\n0.750000 0.135440 0.439461 Cl\n0.750000 0.635440 0.060539 Cl\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ce",
"Te",
"Cl"
],
"chemical_system": "Ce-Cl-Te",
"density": 6.004480400323607,
"density_atomic": 0.03578185055916599,
"volume": 335.3655502014287,
"volume_molar": 16.830154578065414,
"formula_full": "Ce4 Te4 Cl4",
"formula_reduced": "CeTeCl",
"formula_anonymous": "ABC",
"energy": -68.95491547,
"energy_per_atom": -5.746242955833334,
"energy_above_hull": null,
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"band_gap": 0.0139999999999993,
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"updated_at": "2021-11-28T01:35:31.429000Z",
"spacegroup": 62
},
{
"id": "mp-1176403",
"created_at": "2022-09-04T14:41:59.911255Z",
"structure_string": "N4\n1.0\n2.174460 0.000000 0.000000\n0.000000 3.349316 0.000000\n0.000000 0.000000 7.727432\nN\n4\ndirect\n0.519546 0.856495 0.750000 N\n0.019546 0.643505 0.750000 N\n0.980454 0.356495 0.250000 N\n0.480454 0.143505 0.250000 N\n",
"nsites": 4,
"nelements": 1,
"elements": [
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],
"chemical_system": "N",
"density": 1.6531116117352054,
"density_atomic": 0.07107506280066113,
"volume": 56.27852923912988,
"volume_molar": 8.472930621095397,
"formula_full": "N4",
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"formula_anonymous": "A",
"energy": -29.19879891,
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"energy_uncorrected": -29.19879891,
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"updated_at": "2021-11-28T01:35:42.644000Z",
"spacegroup": 62
},
{
"id": "mp-759582",
"created_at": "2022-09-04T14:42:00.042777Z",
"structure_string": "Li12 V4 O10 F4\n1.0\n5.959965 0.000000 0.000000\n0.000000 5.205246 0.000000\n0.000000 3.409993 9.527491\nLi V O F\n12 4 10 4\ndirect\n0.036723 0.199631 0.135131 Li\n0.486717 0.236152 0.147680 Li\n0.761183 0.825278 0.130719 Li\n0.977441 0.791796 0.368477 Li\n0.536003 0.768754 0.347462 Li\n0.235643 0.166406 0.371203 Li\n0.238817 0.825278 0.630719 Li\n0.963277 0.199631 0.635131 Li\n0.513283 0.236152 0.647680 Li\n0.764357 0.166406 0.871203 Li\n0.022559 0.791796 0.868477 Li\n0.463997 0.768754 0.847462 Li\n0.267369 0.734462 0.128859 V\n0.752024 0.267153 0.370583 V\n0.732631 0.734462 0.628859 V\n0.247976 0.267153 0.870583 V\n0.254344 0.499815 0.999809 O\n0.027604 0.991714 0.003786 O\n0.260148 0.948491 0.254256 O\n0.760639 0.050573 0.246680 O\n0.534525 0.523306 0.233937 O\n0.972396 0.991714 0.503786 O\n0.745656 0.499815 0.499809 O\n0.465475 0.523306 0.733937 O\n0.739852 0.948491 0.754256 O\n0.239361 0.050573 0.746680 O\n0.034940 0.478576 0.265655 F\n0.490536 0.017891 0.495761 F\n0.965060 0.478576 0.765655 F\n0.509464 0.017891 0.995761 F\n",
"nsites": 30,
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"elements": [
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"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 2.9384962816826747,
"density_atomic": 0.10149805946605799,
"volume": 295.5721533772999,
"volume_molar": 5.933257041248032,
"formula_full": "Li12 V4 O10 F4",
"formula_reduced": "Li6V2O5F2",
"formula_anonymous": "A2B2C5D6",
"energy": -190.66447911,
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"updated_at": "2021-11-28T01:35:32.130000Z",
"spacegroup": 7
},
{
"id": "mp-1181290",
"created_at": "2022-09-04T14:42:00.044761Z",
"structure_string": "Ga4 O8\n1.0\n0.000000 3.767373 4.710854\n3.519815 0.000000 4.710854\n3.519815 3.767373 0.000000\nGa O\n4 8\ndirect\n0.041324 0.458676 0.041324 Ga\n0.458676 0.041324 0.458676 Ga\n0.208676 0.791324 0.208676 Ga\n0.791324 0.208676 0.791324 Ga\n0.384905 0.384905 0.115095 O\n0.115095 0.115095 0.384905 O\n0.865095 0.865095 0.134905 O\n0.134905 0.134905 0.865095 O\n0.125000 0.625000 0.625000 O\n0.625000 0.125000 0.625000 O\n0.625000 0.625000 0.125000 O\n0.625000 0.625000 0.625000 O\n",
"nsites": 12,
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"elements": [
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"density": 5.407979371083756,
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"volume": 124.93614434111407,
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"formula_full": "Ga4 O8",
"formula_reduced": "GaO2",
"formula_anonymous": "AB2",
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"spacegroup": 70
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{
"id": "mp-758597",
"created_at": "2022-09-04T14:42:00.051113Z",
"structure_string": "K8 Ti4 Si12 H8 O40\n1.0\n7.230618 0.000000 0.000000\n0.000000 10.034771 0.000000\n0.000000 0.000000 13.130138\nK Ti Si H O\n8 4 12 8 40\ndirect\n0.148081 0.790706 0.635165 K\n0.205689 0.935389 0.921585 K\n0.294311 0.064611 0.421585 K\n0.351919 0.209294 0.135165 K\n0.648081 0.709294 0.364835 K\n0.705689 0.564611 0.078415 K\n0.794311 0.435389 0.578415 K\n0.851919 0.290706 0.864835 K\n0.240742 0.452934 0.710113 Ti\n0.259258 0.547066 0.210113 Ti\n0.740742 0.047066 0.289887 Ti\n0.759258 0.952934 0.789887 Ti\n0.008108 0.822308 0.174791 Si\n0.080862 0.141734 0.668536 Si\n0.231880 0.537228 0.951996 Si\n0.268120 0.462772 0.451996 Si\n0.419138 0.858266 0.168536 Si\n0.491892 0.177692 0.674791 Si\n0.508108 0.677692 0.825209 Si\n0.580862 0.358266 0.331464 Si\n0.731880 0.962772 0.048004 Si\n0.768120 0.037228 0.548004 Si\n0.919138 0.641734 0.831464 Si\n0.991892 0.322308 0.325209 Si\n0.029602 0.846487 0.383828 H\n0.166304 0.727846 0.406394 H\n0.333696 0.272154 0.906394 H\n0.470398 0.153513 0.883828 H\n0.529602 0.653513 0.616172 H\n0.666304 0.772154 0.593606 H\n0.833696 0.227846 0.093606 H\n0.970398 0.346487 0.116172 H\n0.012434 0.559475 0.738146 O\n0.019926 0.599438 0.940385 O\n0.051832 0.664824 0.191071 O\n0.071586 0.301324 0.688954 O\n0.098556 0.386644 0.227821 O\n0.123536 0.337665 0.427307 O\n0.121544 0.814744 0.434626 O\n0.201764 0.905435 0.150550 O\n0.227515 0.511697 0.567199 O\n0.243981 0.576761 0.363755 O\n0.256019 0.423239 0.863755 O\n0.272485 0.488303 0.067199 O\n0.298236 0.094565 0.650550 O\n0.378456 0.185256 0.934626 O\n0.376464 0.662335 0.927307 O\n0.401444 0.613356 0.727821 O\n0.428414 0.698676 0.188954 O\n0.448168 0.335176 0.691071 O\n0.480074 0.400562 0.440385 O\n0.487566 0.440525 0.238146 O\n0.512434 0.940525 0.261854 O\n0.519926 0.900562 0.059615 O\n0.551832 0.835176 0.808929 O\n0.571586 0.198676 0.311046 O\n0.598556 0.113356 0.772179 O\n0.623536 0.162335 0.572693 O\n0.621544 0.685256 0.565374 O\n0.701764 0.594565 0.849450 O\n0.727515 0.988303 0.432801 O\n0.743981 0.923239 0.636245 O\n0.756019 0.076761 0.136245 O\n0.772485 0.011697 0.932801 O\n0.798236 0.405435 0.349450 O\n0.878456 0.314744 0.065374 O\n0.876464 0.837665 0.072693 O\n0.901444 0.886644 0.272179 O\n0.928414 0.801324 0.811046 O\n0.948168 0.164824 0.308929 O\n0.980074 0.099438 0.559615 O\n0.987566 0.059475 0.761854 O\n",
"nsites": 72,
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"H",
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],
"chemical_system": "H-K-O-Si-Ti",
"density": 2.595881845343617,
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"volume": 952.691246044839,
"volume_molar": 7.968389978474741,
"formula_full": "K8 Ti4 Si12 H8 O40",
"formula_reduced": "K2TiSi3(HO5)2",
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"energy": -534.91624956,
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"updated_at": "2021-11-28T01:35:32.493000Z",
"spacegroup": 19
},
{
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