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{
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"results": [
{
"id": "mp-769792",
"created_at": "2022-09-04T14:39:39.332540Z",
"structure_string": "Li4 Fe5 Co1 O12\n1.0\n2.575394 4.470952 0.010399\n-2.510538 4.420545 0.004474\n0.011638 0.012218 10.254546\nLi Fe Co O\n4 5 1 12\ndirect\n0.143313 0.507464 0.750405 Li\n0.342084 0.517834 0.247796 Li\n0.646521 0.500590 0.750525 Li\n0.854452 0.494874 0.247356 Li\n0.167006 0.668167 0.499705 Fe\n0.664921 0.670850 0.999090 Fe\n0.333438 0.334021 0.999473 Fe\n0.836945 0.328701 0.499195 Fe\n0.505278 0.991580 0.498490 Fe\n0.998240 0.003856 0.999034 Co\n0.013661 0.668274 0.104964 O\n0.318071 0.668371 0.893376 O\n0.172048 0.349650 0.391628 O\n0.521605 0.649660 0.386962 O\n0.480183 0.349742 0.606549 O\n0.171991 0.985913 0.597098 O\n0.830464 0.649885 0.611252 O\n0.678766 0.335896 0.105361 O\n0.309440 0.004802 0.091937 O\n0.985874 0.335678 0.893068 O\n0.685392 0.005466 0.906342 O\n0.846015 0.985501 0.401747 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Li-O",
"density": 3.995931905653464,
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"volume": 231.84570380909452,
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"formula_full": "Li4 Fe5 Co1 O12",
"formula_reduced": "Li4Fe5CoO12",
"formula_anonymous": "AB4C5D12",
"energy": -153.1792589,
"energy_per_atom": -6.9626935863636366,
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"is_stable": null,
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"energy_uncorrected": -132.0172589,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:43.559000Z",
"spacegroup": 5
},
{
"id": "mp-669918",
"created_at": "2022-09-04T14:39:39.350634Z",
"structure_string": "V1 Sn1 Rh2\n1.0\n-2.052176 2.052176 3.697753\n2.052176 -2.052176 3.697753\n2.052176 2.052176 -3.697753\nV Sn Rh\n1 1 2\ndirect\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.000000 Sn\n0.750000 0.250000 0.500000 Rh\n0.250000 0.750000 0.500000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"V",
"Sn",
"Rh"
],
"chemical_system": "Rh-Sn-V",
"density": 10.008951091029433,
"density_atomic": 0.06421446866301128,
"volume": 62.29125745774603,
"volume_molar": 9.378168013198659,
"formula_full": "V1 Sn1 Rh2",
"formula_reduced": "VSnRh2",
"formula_anonymous": "ABC2",
"energy": -29.47690431,
"energy_per_atom": -7.3692260775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.47690431,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1480739,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.413000Z",
"spacegroup": 139
},
{
"id": "mp-1521",
"created_at": "2022-09-04T14:39:39.431466Z",
"structure_string": "Sb14 Mo6\n1.0\n-4.832334 4.832334 4.832334\n4.832334 -4.832334 4.832334\n4.832334 4.832334 -4.832334\nSb Mo\n14 6\ndirect\n0.750000 0.250000 0.500000 Sb\n0.500000 0.250000 0.750000 Sb\n0.500000 0.750000 0.250000 Sb\n0.250000 0.500000 0.750000 Sb\n0.750000 0.500000 0.250000 Sb\n0.250000 0.750000 0.500000 Sb\n0.321585 0.321585 0.321585 Sb\n0.000000 0.000000 0.321585 Sb\n0.321585 0.000000 0.000000 Sb\n0.000000 0.321585 0.000000 Sb\n0.678415 0.000000 0.000000 Sb\n0.000000 0.678415 0.000000 Sb\n0.000000 0.000000 0.678415 Sb\n0.678415 0.678415 0.678415 Sb\n0.342200 0.342200 0.000000 Mo\n0.000000 0.342200 0.342200 Mo\n0.000000 0.657800 0.657800 Mo\n0.657800 0.000000 0.657800 Mo\n0.342200 0.000000 0.342200 Mo\n0.657800 0.657800 0.000000 Mo\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Sb",
"Mo"
],
"chemical_system": "Mo-Sb",
"density": 8.388927710025099,
"density_atomic": 0.044309736973261175,
"volume": 451.36805962240425,
"volume_molar": 13.591009948070955,
"formula_full": "Sb14 Mo6",
"formula_reduced": "Sb7Mo3",
"formula_anonymous": "A3B7",
"energy": -125.8401414,
"energy_per_atom": -6.2920070699999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -123.1521414,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0010256,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.926000Z",
"spacegroup": 229
},
{
"id": "mp-1043725",
"created_at": "2022-09-04T14:39:39.215142Z",
"structure_string": "Mg4 Ti4 Bi4 O20\n1.0\n10.852187 0.000000 0.000000\n0.000000 5.371986 0.000000\n0.000000 2.958051 7.902739\nMg Ti Bi O\n4 4 4 20\ndirect\n0.090297 0.538703 0.832061 Mg\n0.909703 0.461297 0.167939 Mg\n0.590297 0.461297 0.667939 Mg\n0.409703 0.538703 0.332061 Mg\n0.378670 0.146545 0.047550 Ti\n0.621330 0.853455 0.952450 Ti\n0.878670 0.853455 0.452450 Ti\n0.121330 0.146545 0.547550 Ti\n0.895535 0.041149 0.841200 Bi\n0.104465 0.958851 0.158800 Bi\n0.604465 0.041149 0.341200 Bi\n0.395535 0.958851 0.658800 Bi\n0.957974 0.844065 0.655194 O\n0.046381 0.312211 0.681055 O\n0.801908 0.176136 0.325913 O\n0.465261 0.749604 0.493679 O\n0.727982 0.694845 0.515603 O\n0.772018 0.694845 0.015603 O\n0.453619 0.312211 0.181055 O\n0.546381 0.687789 0.818945 O\n0.534739 0.250396 0.506321 O\n0.457974 0.155935 0.844806 O\n0.272018 0.305155 0.484397 O\n0.042026 0.155935 0.344806 O\n0.542026 0.844065 0.155194 O\n0.227982 0.305155 0.984397 O\n0.965261 0.250396 0.006321 O\n0.034739 0.749604 0.993679 O\n0.198092 0.823864 0.674087 O\n0.953619 0.687789 0.318945 O\n0.301908 0.823864 0.174087 O\n0.698092 0.176136 0.825913 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-O-Ti",
"density": 5.206743776874384,
"density_atomic": 0.06945766807072629,
"volume": 460.7122710686966,
"volume_molar": 8.67023170698427,
"formula_full": "Mg4 Ti4 Bi4 O20",
"formula_reduced": "MgTiBiO5",
"formula_anonymous": "ABCD5",
"energy": -235.22894022,
"energy_per_atom": -7.350904381875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -221.48894022,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011641,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.959000Z",
"spacegroup": 14
},
{
"id": "mp-1219926",
"created_at": "2022-09-04T14:39:39.215990Z",
"structure_string": "Pb2 Se1 S1\n1.0\n7.174829 -2.164269 0.000000\n7.174829 2.164269 0.000000\n6.521983 0.000000 3.691338\nPb Se S\n2 1 1\ndirect\n0.247163 0.247163 0.247163 Pb\n0.752837 0.752837 0.752837 Pb\n0.000000 0.000000 0.000000 Se\n0.500000 0.500000 0.500000 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pb",
"Se",
"S"
],
"chemical_system": "Pb-S-Se",
"density": 7.610675892273693,
"density_atomic": 0.03489180112697304,
"volume": 114.64011231302725,
"volume_molar": 17.259472327281483,
"formula_full": "Pb2 Se1 S1",
"formula_reduced": "Pb2SeS",
"formula_anonymous": "ABC2",
"energy": -18.202992010000003,
"energy_per_atom": -4.550748002500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.22799201,
"band_gap": 0.4517999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019541,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.094000Z",
"spacegroup": 166
},
{
"id": "mp-558005",
"created_at": "2022-09-04T14:39:39.221203Z",
"structure_string": "Ho2 Mo2 Cl2 O8\n1.0\n3.648485 5.139052 0.000000\n-3.648485 5.139052 0.000000\n0.000000 2.061034 6.597705\nHo Mo Cl O\n2 2 2 8\ndirect\n0.778254 0.778254 0.112675 Ho\n0.221746 0.221746 0.887325 Ho\n0.362236 0.362236 0.269125 Mo\n0.637764 0.637764 0.730875 Mo\n0.989707 0.989707 0.767665 Cl\n0.010293 0.010293 0.232335 Cl\n0.456390 0.456390 0.798642 O\n0.293525 0.293525 0.536414 O\n0.491419 0.108520 0.153413 O\n0.108520 0.491419 0.153413 O\n0.706475 0.706475 0.463586 O\n0.508581 0.891480 0.846587 O\n0.891480 0.508581 0.846587 O\n0.543610 0.543610 0.201358 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ho",
"Mo",
"Cl",
"O"
],
"chemical_system": "Cl-Ho-Mo-O",
"density": 4.836710623701364,
"density_atomic": 0.05658607482731772,
"volume": 247.41069322661878,
"volume_molar": 10.64244300099912,
"formula_full": "Ho2 Mo2 Cl2 O8",
"formula_reduced": "HoMoClO4",
"formula_anonymous": "ABCD4",
"energy": -111.75468358,
"energy_per_atom": -7.982477398571429,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -98.62668358,
"band_gap": 2.7162,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.81e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.867000Z",
"spacegroup": 12
},
{
"id": "mp-1104672",
"created_at": "2022-09-04T14:39:39.225594Z",
"structure_string": "Rb1 Hg3 N1 Cl8 O2\n1.0\n2.202584 11.100008 0.000000\n-2.202584 11.100008 0.000000\n0.000000 2.564007 8.716469\nRb Hg N Cl O\n1 3 1 8 2\ndirect\n0.522596 0.522596 0.806667 Rb\n0.021152 0.021152 0.314538 Hg\n0.861175 0.861175 0.215194 Hg\n0.190036 0.190036 0.422324 Hg\n0.706270 0.706270 0.057777 N\n0.251889 0.251889 0.146872 Cl\n0.787643 0.787643 0.465995 Cl\n0.148357 0.148357 0.695781 Cl\n0.897565 0.897565 0.941047 Cl\n0.614869 0.614869 0.379112 Cl\n0.082278 0.082278 0.054704 Cl\n0.436764 0.436764 0.249794 Cl\n0.969869 0.969869 0.578723 Cl\n0.347119 0.347119 0.697142 O\n0.712717 0.712717 0.930731 O\n",
"nsites": 15,
"nelements": 5,
"elements": [
"Rb",
"Hg",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Hg-N-O-Rb",
"density": 3.9617495901680613,
"density_atomic": 0.03519369788384768,
"volume": 426.21267164097367,
"volume_molar": 17.11141801545069,
"formula_full": "Rb1 Hg3 N1 Cl8 O2",
"formula_reduced": "RbHg3N(Cl4O)2",
"formula_anonymous": "ABC2D3E8",
"energy": -47.18809928,
"energy_per_atom": -3.1458732853333333,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:31.505000Z",
"spacegroup": 8
},
{
"id": "mp-24818",
"created_at": "2022-09-04T14:39:39.226645Z",
"structure_string": "Li4 Be4 H12\n1.0\n4.699526 0.000000 0.000000\n-1.791213 5.912505 0.000000\n-1.156024 -1.136530 6.306945\nLi Be H\n4 4 12\ndirect\n0.770759 0.332063 0.186668 Li\n0.579390 0.315084 0.663460 Li\n0.420610 0.684916 0.336540 Li\n0.229241 0.667937 0.813332 Li\n0.087739 0.208116 0.871553 Be\n0.237465 0.191022 0.259355 Be\n0.912261 0.791884 0.128447 Be\n0.762535 0.808978 0.740645 Be\n0.833449 0.611470 0.661216 H\n0.735984 0.626932 0.228865 H\n0.175868 0.739727 0.093588 H\n0.480798 0.814302 0.622102 H\n0.693185 0.804156 0.946518 H\n0.166551 0.388530 0.338784 H\n0.519202 0.185698 0.377898 H\n0.027675 0.993397 0.729058 H\n0.264016 0.373068 0.771135 H\n0.972325 0.006603 0.270942 H\n0.306815 0.195844 0.053482 H\n0.824132 0.260273 0.906412 H\n",
"nsites": 20,
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"elements": [
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"Be",
"H"
],
"chemical_system": "Be-H-Li",
"density": 0.7192702054379653,
"density_atomic": 0.11412620452689089,
"volume": 175.24459069597393,
"volume_molar": 5.276737962998707,
"formula_full": "Li4 Be4 H12",
"formula_reduced": "LiBeH3",
"formula_anonymous": "ABC3",
"energy": -69.8187501,
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"energy_above_hull": null,
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"total_magnetization": 9.4e-05,
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"updated_at": "2021-11-28T01:34:35.675000Z",
"spacegroup": 2
},
{
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