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{
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"results": [
{
"id": "mp-1203205",
"created_at": "2022-09-04T14:41:24.490705Z",
"structure_string": "Cs4 Mg2 Mo4 O24\n1.0\n5.387184 0.000000 -3.094101\n-6.691864 0.000000 -6.304649\n0.000000 12.409389 0.000000\nCs Mg Mo O\n4 2 4 24\ndirect\n0.676002 0.445840 0.314991 Cs\n0.823998 0.054160 0.814991 Cs\n0.323998 0.554160 0.685009 Cs\n0.176002 0.945840 0.185009 Cs\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.104583 0.233487 0.462184 Mo\n0.395417 0.266513 0.962183 Mo\n0.895417 0.766513 0.537817 Mo\n0.604583 0.733487 0.037817 Mo\n0.233664 0.426226 0.438698 O\n0.266336 0.073774 0.938698 O\n0.766336 0.573774 0.561302 O\n0.733664 0.926226 0.061302 O\n0.314944 0.135707 0.438474 O\n0.185056 0.364293 0.938474 O\n0.685056 0.864293 0.561526 O\n0.814944 0.635707 0.061526 O\n0.942935 0.792847 0.392125 O\n0.557065 0.707153 0.892125 O\n0.057065 0.207153 0.607875 O\n0.442935 0.292847 0.107875 O\n0.898507 0.153281 0.344578 O\n0.601493 0.346719 0.844578 O\n0.101493 0.846719 0.655422 O\n0.398507 0.653281 0.155422 O\n0.235634 0.789928 0.502465 O\n0.264366 0.710072 0.002465 O\n0.764366 0.210072 0.497535 O\n0.735634 0.289928 0.997535 O\n0.593861 0.983361 0.336920 O\n0.906139 0.516639 0.836920 O\n0.406139 0.016639 0.663080 O\n0.093861 0.483361 0.163080 O\n",
"nsites": 34,
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"elements": [
"Cs",
"Mg",
"Mo",
"O"
],
"chemical_system": "Cs-Mg-Mo-O",
"density": 3.299402945272453,
"density_atomic": 0.05011671123550184,
"volume": 678.4164236202907,
"volume_molar": 12.016232932168176,
"formula_full": "Cs4 Mg2 Mo4 O24",
"formula_reduced": "Cs2Mg(MoO6)2",
"formula_anonymous": "AB2C2D12",
"energy": -215.33419562,
"energy_per_atom": -6.333358694705883,
"energy_above_hull": null,
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"energy_uncorrected": -186.03819562,
"band_gap": 0.5464,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9980385,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.182000Z",
"spacegroup": 14
},
{
"id": "mp-570972",
"created_at": "2022-09-04T14:41:24.474158Z",
"structure_string": "K2 Mn1 Nb6 Cl18\n1.0\n8.956526 -4.664049 0.000000\n8.956526 4.664049 0.000000\n6.527755 0.000000 7.704618\nK Mn Nb Cl\n2 1 6 18\ndirect\n0.277913 0.277913 0.277913 K\n0.722087 0.722087 0.722087 K\n0.000000 0.000000 0.000000 Mn\n0.589081 0.346781 0.704475 Nb\n0.346781 0.704475 0.589081 Nb\n0.704475 0.589081 0.346781 Nb\n0.295525 0.410919 0.653219 Nb\n0.653219 0.295525 0.410919 Nb\n0.410919 0.653219 0.295525 Nb\n0.780298 0.078776 0.638383 Cl\n0.156079 0.969016 0.699649 Cl\n0.921224 0.361617 0.219702 Cl\n0.561323 0.844720 0.425247 Cl\n0.844720 0.425247 0.561323 Cl\n0.969016 0.699649 0.156079 Cl\n0.638383 0.780298 0.078776 Cl\n0.843921 0.030984 0.300351 Cl\n0.219702 0.921224 0.361617 Cl\n0.361617 0.219702 0.921224 Cl\n0.030984 0.300351 0.843921 Cl\n0.078776 0.638383 0.780298 Cl\n0.155280 0.574753 0.438677 Cl\n0.699649 0.156079 0.969016 Cl\n0.300351 0.843921 0.030984 Cl\n0.425247 0.561323 0.844720 Cl\n0.574753 0.438677 0.155280 Cl\n0.438677 0.155280 0.574753 Cl\n",
"nsites": 27,
"nelements": 4,
"elements": [
"K",
"Mn",
"Nb",
"Cl"
],
"chemical_system": "Cl-K-Mn-Nb",
"density": 3.427686002383958,
"density_atomic": 0.0419449771482147,
"volume": 643.7004341328911,
"volume_molar": 14.35723933933844,
"formula_full": "K2 Mn1 Nb6 Cl18",
"formula_reduced": "K2Mn(NbCl3)6",
"formula_anonymous": "AB2C6D18",
"energy": -152.50584566,
"energy_per_atom": -5.648364654074074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.45384566,
"band_gap": 1.0316999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.0025828,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.395000Z",
"spacegroup": 148
},
{
"id": "mp-1286142",
"created_at": "2022-09-04T14:41:23.221932Z",
"structure_string": "Ba2 Fe4 P4 O16\n1.0\n-2.471423 -4.281720 -0.022026\n2.474892 -4.283327 -0.010517\n2.511826 -1.368126 15.960622\nBa Fe P O\n2 4 4 16\ndirect\n0.002853 0.990508 0.999899 Ba\n0.495122 0.010679 0.499916 Ba\n0.906786 0.171657 0.744790 Fe\n0.592204 0.822820 0.755077 Fe\n0.417102 0.177496 0.244977 Fe\n0.077578 0.828362 0.255057 Fe\n0.716787 0.568514 0.138141 P\n0.209802 0.582241 0.638065 P\n0.783342 0.429765 0.361938 P\n0.290918 0.419509 0.861916 P\n0.686323 0.628495 0.042367 O\n0.174136 0.649028 0.542295 O\n0.809106 0.376517 0.457695 O\n0.323241 0.345139 0.957648 O\n0.739921 0.842435 0.169917 O\n0.235036 0.852094 0.671052 O\n0.020189 0.242016 0.171862 O\n0.516596 0.254464 0.669673 O\n0.420362 0.560514 0.169508 O\n0.914448 0.574160 0.670308 O\n0.765236 0.151496 0.331743 O\n0.266380 0.152708 0.825897 O\n0.479484 0.755917 0.326400 O\n0.988349 0.750285 0.831026 O\n0.082520 0.431588 0.330882 O\n0.586177 0.431593 0.831952 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Ba",
"Fe",
"P",
"O"
],
"chemical_system": "Ba-Fe-O-P",
"density": 4.312112886154851,
"density_atomic": 0.07690590769810793,
"volume": 338.07545841682673,
"volume_molar": 7.830530761875605,
"formula_full": "Ba2 Fe4 P4 O16",
"formula_reduced": "BaFe2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -207.06091183,
"energy_per_atom": -7.96388122423077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -187.04491183,
"band_gap": 3.605,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9999529,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.116000Z",
"spacegroup": 2
},
{
"id": "mp-1228917",
"created_at": "2022-09-04T14:41:23.223554Z",
"structure_string": "Al1 In1 Ga1 Sb3\n1.0\n-2.249486 2.256274 9.495988\n2.249486 -2.256274 9.495988\n2.249486 2.256274 -9.495988\nAl In Ga Sb\n1 1 1 3\ndirect\n0.336373 0.336373 0.000000 Al\n0.666602 0.666602 0.000000 In\n0.996987 0.996987 0.000000 Ga\n0.757352 0.257352 0.500000 Sb\n0.076169 0.576169 0.500000 Sb\n0.416514 0.916514 0.500000 Sb\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Al",
"In",
"Ga",
"Sb"
],
"chemical_system": "Al-Ga-In-Sb",
"density": 4.968221828656634,
"density_atomic": 0.03112260697953973,
"volume": 192.78590652590418,
"volume_molar": 19.34973109405329,
"formula_full": "Al1 In1 Ga1 Sb3",
"formula_reduced": "AlInGaSb3",
"formula_anonymous": "ABCD3",
"energy": -23.23352577,
"energy_per_atom": -3.872254295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.65752577,
"band_gap": 0.0297999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0018109,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.709000Z",
"spacegroup": 44
},
{
"id": "mp-1031708",
"created_at": "2022-09-04T14:41:23.271641Z",
"structure_string": "Ca1 Mg6 C1 O8\n1.0\n8.651816 0.000000 0.000000\n0.000000 4.331239 0.000000\n0.000000 0.000000 4.331239\nCa Mg C O\n1 6 1 8\ndirect\n0.000000 0.000000 -0.000000 Ca\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.252428 0.000000 0.500000 Mg\n0.747572 0.000000 0.500000 Mg\n0.252428 0.500000 -0.000000 Mg\n0.747572 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 C\n0.263577 -0.000000 -0.000000 O\n0.736423 0.000000 0.000000 O\n0.250245 0.500000 0.500000 O\n0.749755 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,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"C",
"O"
],
"chemical_system": "C-Ca-Mg-O",
"density": 3.3344208128521933,
"density_atomic": 0.09857990835007094,
"volume": 162.3048780201923,
"volume_molar": 6.108892634201426,
"formula_full": "Ca1 Mg6 C1 O8",
"formula_reduced": "CaMg6CO8",
"formula_anonymous": "ABC6D8",
"energy": -98.55701908,
"energy_per_atom": -6.1598136925,
"energy_above_hull": null,
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"energy_uncorrected": -93.06101908,
"band_gap": 2.9982,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.986000Z",
"spacegroup": 123
},
{
"id": "mp-757957",
"created_at": "2022-09-04T14:41:23.304559Z",
"structure_string": "Li4 Mn4 C4 O16\n1.0\n5.301242 0.000000 0.000000\n0.000000 6.488349 0.000000\n0.000000 1.902237 9.923565\nLi Mn C O\n4 4 4 16\ndirect\n0.670564 0.849943 0.822764 Li\n0.829436 0.849943 0.322764 Li\n0.170564 0.150057 0.677236 Li\n0.329436 0.150057 0.177236 Li\n0.378184 0.582699 0.642157 Mn\n0.878184 0.417301 0.857843 Mn\n0.121816 0.582699 0.142157 Mn\n0.621816 0.417301 0.357843 Mn\n0.217476 0.795430 0.918069 C\n0.282524 0.795430 0.418069 C\n0.717476 0.204570 0.581931 C\n0.782524 0.204570 0.081931 C\n0.283376 0.899232 0.805451 O\n0.216624 0.899232 0.305451 O\n0.981594 0.734800 0.950062 O\n0.518406 0.734800 0.450062 O\n0.120499 0.733513 0.514282 O\n0.672393 0.594562 0.740299 O\n0.379501 0.733513 0.014282 O\n0.827607 0.594562 0.240299 O\n0.172393 0.405438 0.759701 O\n0.620499 0.266487 0.985718 O\n0.327607 0.405438 0.259701 O\n0.879501 0.266487 0.485718 O\n0.481594 0.265200 0.549938 O\n0.018406 0.265200 0.049938 O\n0.783376 0.100768 0.694549 O\n0.716624 0.100768 0.194549 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O",
"density": 2.6832055739373204,
"density_atomic": 0.08203108966885865,
"volume": 341.3340004750614,
"volume_molar": 7.341290703695452,
"formula_full": "Li4 Mn4 C4 O16",
"formula_reduced": "LiMnCO4",
"formula_anonymous": "ABCD4",
"energy": -215.82565497,
"energy_per_atom": -7.7080591060714285,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -198.16165497,
"band_gap": 1.2789,
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"is_magnetic": true,
"total_magnetization": 16.0016945,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.685000Z",
"spacegroup": 14
},
{
"id": "mp-1177149",
"created_at": "2022-09-04T14:41:23.377352Z",
"structure_string": "Li10 Mn8 P16 O56\n1.0\n9.764073 0.000000 0.000000\n0.040860 9.874167 0.000000\n0.036549 2.013022 10.978244\nLi Mn P O\n10 8 16 56\ndirect\n0.712918 0.117579 0.550741 Li\n0.104849 0.089788 0.979455 Li\n0.600205 0.423528 0.020998 Li\n0.204765 0.391766 0.455371 Li\n0.798364 0.602860 0.542717 Li\n0.593894 0.851599 0.047278 Li\n0.095594 0.645065 0.950033 Li\n0.892005 0.909390 0.024943 Li\n0.574866 0.831684 0.543797 Li\n0.282860 0.886188 0.450612 Li\n0.925273 0.197844 0.333362 Mn\n0.226214 0.285459 0.160581 Mn\n0.709237 0.238810 0.827831 Mn\n0.423595 0.303068 0.665823 Mn\n0.580266 0.699786 0.326802 Mn\n0.289289 0.766765 0.167101 Mn\n0.777892 0.723248 0.832024 Mn\n0.071368 0.799483 0.670932 Mn\n0.439993 0.028831 0.243627 P\n0.707977 0.123159 0.118229 P\n0.931073 0.057261 0.758675 P\n0.146634 0.129228 0.566667 P\n0.647045 0.372264 0.429388 P\n0.424971 0.438146 0.241897 P\n0.061627 0.537882 0.238207 P\n0.210516 0.378654 0.880671 P\n0.798594 0.616405 0.112131 P\n0.944686 0.461594 0.755356 P\n0.571686 0.562426 0.750976 P\n0.343092 0.627080 0.581307 P\n0.856447 0.873863 0.437447 P\n0.067657 0.942620 0.243915 P\n0.289505 0.884088 0.882433 P\n0.557455 0.973903 0.766193 P\n0.421809 0.009395 0.378596 O\n0.845647 0.023091 0.453969 O\n0.075711 0.090131 0.274233 O\n0.335007 0.116020 0.161250 O\n0.585377 0.104133 0.217061 O\n0.824882 0.182762 0.184946 O\n0.658404 0.229085 0.005972 O\n0.252175 0.021813 0.908136 O\n0.065578 0.125804 0.693694 O\n0.939960 0.060339 0.892520 O\n0.546356 0.126384 0.789715 O\n0.279926 0.204366 0.583394 O\n0.808651 0.147432 0.703153 O\n0.064075 0.221187 0.464520 O\n0.565376 0.282117 0.533651 O\n0.307300 0.344141 0.305725 O\n0.780135 0.294663 0.412703 O\n0.060394 0.392616 0.197807 O\n0.564571 0.375374 0.303828 O\n0.425746 0.415657 0.111475 O\n0.764972 0.478671 0.084088 O\n0.165671 0.270844 0.995944 O\n0.329597 0.315648 0.817015 O\n0.088523 0.381247 0.783050 O\n0.577891 0.408604 0.731700 O\n0.841473 0.377010 0.846909 O\n0.103316 0.538522 0.366096 O\n0.334119 0.480349 0.557190 O\n0.665579 0.521399 0.442276 O\n0.912883 0.463001 0.624636 O\n0.147602 0.636756 0.138758 O\n0.412447 0.588337 0.261693 O\n0.907697 0.594327 0.224939 O\n0.679080 0.694770 0.159397 O\n0.872650 0.715079 0.005868 O\n0.229274 0.516584 0.913782 O\n0.594641 0.575733 0.881954 O\n0.420008 0.616492 0.711256 O\n0.960537 0.606654 0.791689 O\n0.203356 0.691324 0.599119 O\n0.672367 0.657728 0.669587 O\n0.426412 0.725427 0.486262 O\n0.937327 0.778110 0.537407 O\n0.190904 0.851531 0.297709 O\n0.717220 0.808350 0.423111 O\n0.452502 0.883269 0.197828 O\n0.056777 0.938794 0.110262 O\n0.932112 0.872553 0.308765 O\n0.733524 0.983678 0.085861 O\n0.351314 0.785466 0.995088 O\n0.174092 0.806064 0.825618 O\n0.406874 0.905791 0.777862 O\n0.646118 0.888366 0.865220 O\n0.922016 0.907646 0.730550 O\n0.162415 0.978731 0.553937 O\n0.598441 0.969768 0.636407 O\n",
"nsites": 90,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.9815608922016454,
"density_atomic": 0.08503116798160366,
"volume": 1058.4354200505788,
"volume_molar": 7.082274538793679,
"formula_full": "Li10 Mn8 P16 O56",
"formula_reduced": "Li5Mn4(P2O7)4",
"formula_anonymous": "A4B5C8D28",
"energy": -686.1834485100001,
"energy_per_atom": -7.624260539000001,
"energy_above_hull": null,
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"energy_uncorrected": -634.36744851,
"band_gap": 0.2669999999999999,
"is_gap_direct": true,
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"total_magnetization": 33.9953591,
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"updated_at": "2021-11-28T01:35:20.174000Z",
"spacegroup": 1
},
{
"id": "mp-1197685",
"created_at": "2022-09-04T14:41:23.388556Z",
"structure_string": "Os16 C24\n1.0\n5.121099 0.000000 0.000000\n0.000000 7.625445 0.000000\n0.000000 0.000000 10.079750\nOs C\n16 24\ndirect\n0.748788 0.313860 0.766500 Os\n0.248788 0.186140 0.733500 Os\n0.251212 0.186140 0.266500 Os\n0.751212 0.313860 0.233500 Os\n0.251212 0.686140 0.233500 Os\n0.751212 0.813860 0.266500 Os\n0.748788 0.813860 0.733500 Os\n0.248788 0.686140 0.766500 Os\n0.750000 0.424597 0.500000 Os\n0.250000 0.075403 0.000000 Os\n0.250000 0.575403 0.500000 Os\n0.750000 0.924597 0.000000 Os\n0.250000 0.017110 0.500000 Os\n0.750000 0.482890 0.000000 Os\n0.750000 0.982890 0.500000 Os\n0.250000 0.517110 0.000000 Os\n0.539800 0.200990 0.575151 C\n0.039800 0.299010 0.924849 C\n0.460200 0.299010 0.075151 C\n0.960200 0.200990 0.424849 C\n0.460200 0.799010 0.424849 C\n0.960200 0.700990 0.075151 C\n0.539800 0.700990 0.924849 C\n0.039800 0.799010 0.575151 C\n0.915185 0.119005 0.117930 C\n0.415185 0.380995 0.382070 C\n0.084815 0.380995 0.617930 C\n0.584815 0.119005 0.882070 C\n0.084815 0.880995 0.882070 C\n0.584815 0.619005 0.617930 C\n0.915185 0.619005 0.382070 C\n0.415185 0.880995 0.117930 C\n0.612813 0.571299 0.188222 C\n0.112813 0.928701 0.311778 C\n0.387187 0.928701 0.688222 C\n0.887187 0.571299 0.811778 C\n0.387187 0.428701 0.811778 C\n0.887187 0.071299 0.688222 C\n0.612813 0.071299 0.311778 C\n0.112813 0.428701 0.188222 C\n",
"nsites": 40,
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"elements": [
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"C"
],
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}