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{
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"results": [
{
"id": "mp-764847",
"created_at": "2022-09-04T14:47:21.208668Z",
"structure_string": "Li3 Fe8 B8 O24\n1.0\n5.312372 0.000000 0.000000\n0.073826 9.036071 0.000000\n0.195618 0.096214 10.134027\nLi Fe B O\n3 8 8 24\ndirect\n0.350458 0.993423 0.093201 Li\n0.151607 0.486343 0.845178 Li\n0.656325 0.009328 0.353838 Li\n0.851131 0.832089 0.118786 Fe\n0.160126 0.828822 0.372738 Fe\n0.658774 0.669946 0.876352 Fe\n0.349490 0.668011 0.622118 Fe\n0.664745 0.338475 0.360476 Fe\n0.838357 0.171420 0.627448 Fe\n0.328372 0.344518 0.121454 Fe\n0.164163 0.151179 0.869983 Fe\n0.833799 0.835492 0.620401 B\n0.673036 0.670874 0.376367 B\n0.172776 0.822003 0.875417 B\n0.333742 0.672843 0.121020 B\n0.655702 0.338732 0.865293 B\n0.340819 0.329025 0.618519 B\n0.835777 0.163706 0.129821 B\n0.169509 0.165785 0.370955 B\n0.736289 0.972861 0.610659 O\n0.922870 0.808450 0.910342 O\n0.300591 0.947954 0.895335 O\n0.800504 0.800491 0.339780 O\n0.694789 0.716739 0.671433 O\n0.224602 0.803549 0.178053 O\n0.079033 0.804746 0.572846 O\n0.573013 0.691285 0.065766 O\n0.772551 0.535583 0.366040 O\n0.426750 0.692099 0.428270 O\n0.293775 0.692553 0.824555 O\n0.781332 0.472200 0.866449 O\n0.202647 0.548106 0.116022 O\n0.711438 0.294602 0.168284 O\n0.581914 0.307745 0.563544 O\n0.256155 0.469229 0.646386 O\n0.405372 0.328958 0.904440 O\n0.912627 0.177107 0.407809 O\n0.789345 0.214493 0.819737 O\n0.305833 0.289506 0.338233 O\n0.194586 0.207849 0.650597 O\n0.704397 0.033487 0.142827 O\n0.085174 0.165726 0.085741 O\n0.281109 0.027047 0.366079 O\n",
"nsites": 43,
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"elements": [
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"Fe",
"B",
"O"
],
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"density": 3.202048975301866,
"density_atomic": 0.08839308366071459,
"volume": 486.46339984076053,
"volume_molar": 6.812909461463306,
"formula_full": "Li3 Fe8 B8 O24",
"formula_reduced": "Li3Fe8(BO3)8",
"formula_anonymous": "A3B8C8D24",
"energy": -342.28489882,
"energy_per_atom": -7.960113926046512,
"energy_above_hull": null,
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"band_gap": 1.3453,
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"is_magnetic": true,
"total_magnetization": 36.9816826,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.262000Z",
"spacegroup": 1
},
{
"id": "mp-1024040",
"created_at": "2022-09-04T14:47:21.209317Z",
"structure_string": "Ba1 Mg3 O4\n1.0\n4.841308 0.000000 -0.000000\n0.000000 4.841308 -0.000000\n0.000000 0.000000 4.841308\nBa Mg O\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ba",
"Mg",
"O"
],
"chemical_system": "Ba-Mg-O",
"density": 4.013202973278076,
"density_atomic": 0.07050206669462195,
"volume": 113.47185089838307,
"volume_molar": 8.541793230097442,
"formula_full": "Ba1 Mg3 O4",
"formula_reduced": "BaMg3O4",
"formula_anonymous": "AB3C4",
"energy": -45.15831293,
"energy_per_atom": -5.64478911625,
"energy_above_hull": null,
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"energy_uncorrected": -42.41031293,
"band_gap": 0.7934999999999999,
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"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.531000Z",
"spacegroup": 221
},
{
"id": "mp-1516799",
"created_at": "2022-09-04T14:47:21.213581Z",
"structure_string": "Ca1 Nd1 Ti4 O12\n1.0\n0.000000 -3.847857 -3.875220\n0.000000 -3.847857 3.875220\n-7.762372 0.000000 0.000000\nCa Nd Ti O\n1 1 4 12\ndirect\n0.483221 0.516779 -0.000000 Ca\n0.021540 0.978460 0.500000 Nd\n0.507421 0.007457 0.246203 Ti\n0.507421 0.007457 0.753797 Ti\n0.992543 0.492579 0.753797 Ti\n0.992543 0.492579 0.246203 Ti\n0.274934 0.277408 0.243458 O\n0.722592 0.725066 0.243458 O\n0.722592 0.725066 0.756542 O\n0.274934 0.277408 0.756542 O\n0.226874 0.773126 0.234901 O\n0.787472 0.212528 0.289977 O\n0.787472 0.212528 0.710023 O\n0.226874 0.773126 0.765099 O\n0.526020 0.038146 -0.000000 O\n0.462875 0.986483 0.500000 O\n0.961854 0.473980 -0.000000 O\n0.013517 0.537125 0.500000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ca",
"Nd",
"Ti",
"O"
],
"chemical_system": "Ca-Nd-O-Ti",
"density": 4.072771695021713,
"density_atomic": 0.07775579588220116,
"volume": 231.49399727410318,
"volume_molar": 7.744941314887253,
"formula_full": "Ca1 Nd1 Ti4 O12",
"formula_reduced": "CaNdTi4O12",
"formula_anonymous": "ABC4D12",
"energy": -154.26980803,
"energy_per_atom": -8.570544890555556,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:01.052000Z",
"spacegroup": 38
},
{
"id": "mp-627398",
"created_at": "2022-09-04T14:47:21.220635Z",
"structure_string": "Be6 Fe8 Si6 S2 O24\n1.0\n5.895891 -5.850736 0.000000\n5.895891 5.850736 0.000000\n0.089965 0.000000 8.305693\nBe Fe Si S O\n6 8 6 2 24\ndirect\n0.751323 0.500387 0.002178 Be\n0.500387 0.002178 0.751323 Be\n0.502178 0.000387 0.251323 Be\n0.000387 0.251323 0.502178 Be\n0.002178 0.751323 0.500387 Be\n0.251323 0.502178 0.000387 Be\n0.670082 0.667317 0.330402 Fe\n0.331086 0.331086 0.331086 Fe\n0.170082 0.830402 0.167317 Fe\n0.831086 0.831086 0.831086 Fe\n0.167317 0.170082 0.830402 Fe\n0.330402 0.670082 0.667317 Fe\n0.830402 0.167317 0.170082 Fe\n0.667317 0.330402 0.670082 Fe\n0.252902 0.997145 0.503447 Si\n0.497145 0.752902 0.003447 Si\n0.503447 0.252902 0.997145 Si\n0.752902 0.003447 0.497145 Si\n0.997145 0.503447 0.252902 Si\n0.003447 0.497145 0.752902 Si\n0.000212 0.000212 0.000212 S\n0.500212 0.500212 0.500212 S\n0.145392 0.414632 0.861963 O\n0.140306 0.587628 0.141479 O\n0.588651 0.864379 0.864656 O\n0.414632 0.861963 0.145392 O\n0.147093 0.856473 0.415802 O\n0.861963 0.145392 0.414632 O\n0.645392 0.361963 0.914632 O\n0.856473 0.415802 0.147093 O\n0.864656 0.588651 0.864379 O\n0.415802 0.147093 0.856473 O\n0.587628 0.141479 0.140306 O\n0.141479 0.140306 0.587628 O\n0.864379 0.864656 0.588651 O\n0.088651 0.364656 0.364379 O\n0.647093 0.915802 0.356473 O\n0.364379 0.088651 0.364656 O\n0.087628 0.640306 0.641479 O\n0.361963 0.914632 0.645392 O\n0.914632 0.645392 0.361963 O\n0.915802 0.356473 0.647093 O\n0.641479 0.087628 0.640306 O\n0.640306 0.641479 0.087628 O\n0.364656 0.364379 0.088651 O\n0.356473 0.647093 0.915802 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Be",
"Fe",
"Si",
"S",
"O"
],
"chemical_system": "Be-Fe-O-S-Si",
"density": 3.2382913760177976,
"density_atomic": 0.08027716253655498,
"volume": 573.0147721533314,
"volume_molar": 7.50168612057976,
"formula_full": "Be6 Fe8 Si6 S2 O24",
"formula_reduced": "Be3Fe4Si3SO12",
"formula_anonymous": "AB3C3D4E12",
"energy": -365.44822156,
"energy_per_atom": -7.944526555652174,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -329.90622156,
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"total_magnetization": 32.0001387,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.388000Z",
"spacegroup": 161
},
{
"id": "mp-1301792",
"created_at": "2022-09-04T14:47:21.238827Z",
"structure_string": "Li8 Cr4 O12\n1.0\n0.001788 1.532579 -2.487546\n9.331731 2.929458 0.060672\n2.381560 -5.334988 -4.946917\nLi Cr O\n8 4 12\ndirect\n0.333018 0.000133 0.333338 Li\n0.334856 0.499790 0.833425 Li\n0.324944 0.250087 0.083487 Li\n0.334680 0.749924 0.583272 Li\n0.992822 0.758068 0.255800 Li\n0.990717 0.257810 0.756367 Li\n0.666338 0.242208 0.410665 Li\n0.673988 0.742261 0.909983 Li\n0.006000 0.502830 0.514294 Cr\n0.686950 0.497200 0.152422 Cr\n0.000922 0.003066 0.013714 Cr\n0.664984 0.996894 0.652840 Cr\n0.487922 0.886222 0.107222 O\n0.493864 0.385987 0.607816 O\n0.146126 0.614039 0.058964 O\n0.176961 0.113720 0.559451 O\n0.176920 0.393064 0.287017 O\n0.148710 0.892304 0.786927 O\n0.521589 0.606983 0.379724 O\n0.517531 0.107631 0.879664 O\n0.827794 0.882915 0.473227 O\n0.813829 0.382483 0.973677 O\n0.838118 0.117070 0.193381 O\n0.840418 0.617310 0.693322 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 3.5654702137842,
"density_atomic": 0.1131320398208368,
"volume": 212.14149446971828,
"volume_molar": 5.323108086389189,
"formula_full": "Li8 Cr4 O12",
"formula_reduced": "Li2CrO3",
"formula_anonymous": "AB2C3",
"energy": -166.35456686,
"energy_per_atom": -6.931440285833333,
"energy_above_hull": null,
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"energy_uncorrected": -150.11456686,
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"updated_at": "2021-11-28T01:38:05.313000Z",
"spacegroup": 5
},
{
"id": "mp-1191189",
"created_at": "2022-09-04T14:47:21.243479Z",
"structure_string": "Cd4 Sb4 O14\n1.0\n0.000000 5.224368 5.224368\n5.224368 0.000000 5.224368\n5.224368 5.224368 0.000000\nCd Sb O\n4 4 14\ndirect\n0.625000 0.125000 0.125000 Cd\n0.125000 0.625000 0.125000 Cd\n0.125000 0.125000 0.625000 Cd\n0.125000 0.125000 0.125000 Cd\n0.125000 0.625000 0.625000 Sb\n0.625000 0.125000 0.625000 Sb\n0.625000 0.625000 0.125000 Sb\n0.625000 0.625000 0.625000 Sb\n0.699022 0.699022 0.300978 O\n0.300978 0.300978 0.699022 O\n0.699022 0.300978 0.699022 O\n0.300978 0.699022 0.300978 O\n0.300978 0.699022 0.699022 O\n0.699022 0.300978 0.300978 O\n0.550978 0.550978 0.949022 O\n0.949022 0.949022 0.550978 O\n0.550978 0.949022 0.550978 O\n0.949022 0.550978 0.949022 O\n0.949022 0.550978 0.550978 O\n0.550978 0.949022 0.949022 O\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 22,
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"elements": [
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"Sb",
"O"
],
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"density": 6.758163189292847,
"density_atomic": 0.07714209038415261,
"volume": 285.1880198014376,
"volume_molar": 7.806556355954202,
"formula_full": "Cd4 Sb4 O14",
"formula_reduced": "Cd2Sb2O7",
"formula_anonymous": "A2B2C7",
"energy": -128.8865029,
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"updated_at": "2021-11-28T01:38:05.916000Z",
"spacegroup": 227
},
{
"id": "mp-1187814",
"created_at": "2022-09-04T14:47:21.257384Z",
"structure_string": "Yb1 Ce1 Mg2\n1.0\n0.000000 3.887187 3.887187\n3.887187 0.000000 3.887187\n3.887187 3.887187 0.000000\nYb Ce Mg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Ce\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
"nsites": 4,
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"elements": [
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"Ce",
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],
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"density": 5.113762438377665,
"density_atomic": 0.03405051577843522,
"volume": 117.4725230603781,
"volume_molar": 17.685901732548572,
"formula_full": "Yb1 Ce1 Mg2",
"formula_reduced": "YbCeMg2",
"formula_anonymous": "ABC2",
"energy": -10.59506468,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:00.902000Z",
"spacegroup": 225
},
{
"id": "mp-554627",
"created_at": "2022-09-04T14:47:21.258240Z",
"structure_string": "Cu12 P2 S10 Br2\n1.0\n3.422757 5.911882 0.000000\n-3.422757 5.911882 0.000000\n0.000000 3.922698 11.261280\nCu P S Br\n12 2 10 2\ndirect\n0.028313 0.960472 0.893142 Cu\n0.268459 0.365163 0.614066 Cu\n0.999110 0.534561 0.883702 Cu\n0.365163 0.268459 0.114066 Cu\n0.461402 0.496105 0.888705 Cu\n0.534561 0.999110 0.383702 Cu\n0.845859 0.146316 0.612744 Cu\n0.772349 0.622758 0.111371 Cu\n0.622758 0.772349 0.611371 Cu\n0.146316 0.845859 0.112744 Cu\n0.496105 0.461402 0.388705 Cu\n0.960472 0.028313 0.393142 Cu\n0.999733 0.500596 0.375655 P\n0.500596 0.999733 0.875655 P\n0.936687 0.442497 0.560480 S\n0.442497 0.936687 0.060480 S\n0.199752 0.193531 0.312366 S\n0.702271 0.169219 0.812659 S\n0.169219 0.702271 0.312659 S\n0.193531 0.199752 0.812366 S\n0.694782 0.669272 0.310259 S\n0.121714 0.615886 0.014241 S\n0.615886 0.121714 0.514241 S\n0.669272 0.694782 0.810259 S\n0.751465 0.245716 0.127741 Br\n0.245716 0.751465 0.627741 Br\n",
"nsites": 26,
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"elements": [
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"P",
"S",
"Br"
],
"chemical_system": "Br-Cu-P-S",
"density": 4.754730393842211,
"density_atomic": 0.05704975334155349,
"volume": 455.7425488650151,
"volume_molar": 10.555945306101151,
"formula_full": "Cu12 P2 S10 Br2",
"formula_reduced": "Cu6PS5Br",
"formula_anonymous": "ABC5D6",
"energy": -116.84162934,
"energy_per_atom": -4.493908820769231,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:07.995000Z",
"spacegroup": 9
},
{
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{
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{
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"structure_string": "Bi4 Te7 Pb1\n1.0\n2.237453 -3.875382 0.000000\n2.237453 3.875382 0.000000\n0.000000 0.000000 24.664143\nBi Te Pb\n4 7 1\ndirect\n0.333333 0.666667 0.836182 Bi\n0.666667 0.333333 0.417725 Bi\n0.666667 0.333333 0.163818 Bi\n0.333333 0.666667 0.582275 Bi\n0.666667 0.333333 0.651437 Te\n0.333333 0.666667 0.080887 Te\n0.000000 0.000000 0.232818 Te\n0.333333 0.666667 0.348563 Te\n0.666667 0.333333 0.919113 Te\n0.000000 0.000000 0.500000 Te\n0.000000 0.000000 0.767182 Te\n0.000000 0.000000 0.000000 Pb\n",
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{
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}