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{
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"results": [
{
"id": "mp-1225867",
"created_at": "2022-09-04T14:40:31.315301Z",
"structure_string": "Er4 Fe34 C3\n1.0\n4.315052 2.487274 4.138150\n-4.289056 2.450493 4.133094\n-0.037462 -9.892780 8.281579\nEr Fe C\n4 34 3\ndirect\n0.663519 0.654339 0.327516 Er\n0.661108 0.660291 0.825924 Er\n0.336481 0.345661 0.172484 Er\n0.338892 0.339709 0.674076 Er\n0.902277 0.903807 0.452169 Fe\n0.904774 0.904215 0.950628 Fe\n0.097723 0.096193 0.047831 Fe\n0.095226 0.095785 0.549372 Fe\n0.341500 0.344727 0.426284 Fe\n0.343155 0.342599 0.924211 Fe\n0.341737 0.850991 0.172216 Fe\n0.344106 0.849514 0.673156 Fe\n0.852511 0.344901 0.172920 Fe\n0.848937 0.344790 0.673069 Fe\n0.658500 0.655273 0.073716 Fe\n0.656845 0.657401 0.575789 Fe\n0.658263 0.149009 0.327784 Fe\n0.655894 0.150486 0.826844 Fe\n0.147489 0.655099 0.327080 Fe\n0.151063 0.655210 0.826931 Fe\n0.284813 0.715682 0.500064 Fe\n0.284458 0.715460 0.999858 Fe\n0.716114 0.999653 0.142011 Fe\n0.709246 0.000007 0.646531 Fe\n0.001409 0.290626 0.354581 Fe\n0.999188 0.291359 0.853746 Fe\n0.283886 0.000347 0.357989 Fe\n0.290754 0.999993 0.853469 Fe\n0.998591 0.709374 0.145419 Fe\n0.000812 0.708641 0.646254 Fe\n0.715187 0.284318 0.999936 Fe\n0.715542 0.284540 0.500142 Fe\n0.000000 0.000000 0.250000 Fe\n0.000000 0.000000 0.750000 Fe\n0.998995 0.499888 0.500364 Fe\n0.001005 0.500112 0.999636 Fe\n0.500345 0.998062 0.998972 Fe\n0.499655 0.001937 0.501028 Fe\n0.498785 0.499613 0.999635 C\n0.501215 0.500387 0.500365 C\n0.500000 0.000000 0.250000 C\n",
"nsites": 41,
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"elements": [
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"Fe",
"C"
],
"chemical_system": "C-Er-Fe",
"density": 8.189926445239156,
"density_atomic": 0.07766180047743163,
"volume": 527.9300730597216,
"volume_molar": 7.754315149762751,
"formula_full": "Er4 Fe34 C3",
"formula_reduced": "Er4Fe34C3",
"formula_anonymous": "A3B4C34",
"energy": -336.19455931,
"energy_per_atom": -8.199867300243902,
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"is_stable": null,
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"energy_uncorrected": -336.19455931,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:58.939000Z",
"spacegroup": 2
},
{
"id": "mp-1106103",
"created_at": "2022-09-04T14:40:31.401913Z",
"structure_string": "Ca4 B8 H4\n1.0\n0.000000 0.000000 -3.388686\n0.000000 -3.168504 0.000000\n-17.291435 0.000000 0.000000\nCa B H\n4 8 4\ndirect\n0.491918 0.750000 0.381006 Ca\n0.008082 0.750000 0.881006 Ca\n0.508082 0.250000 0.618994 Ca\n0.991918 0.250000 0.118994 Ca\n0.043564 0.750000 0.514091 B\n0.456436 0.750000 0.014091 B\n0.956436 0.250000 0.485909 B\n0.543564 0.250000 0.985909 B\n0.506030 0.750000 0.751486 B\n0.993970 0.750000 0.251486 B\n0.493970 0.250000 0.248514 B\n0.006030 0.250000 0.748514 B\n0.330912 0.750000 0.556133 H\n0.169088 0.750000 0.056133 H\n0.669088 0.250000 0.443867 H\n0.830912 0.250000 0.943867 H\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"B",
"H"
],
"chemical_system": "B-Ca-H",
"density": 2.243442786097778,
"density_atomic": 0.0861793785575241,
"volume": 185.6592640583979,
"volume_molar": 6.987913884735506,
"formula_full": "Ca4 B8 H4",
"formula_reduced": "CaB2H",
"formula_anonymous": "ABC2",
"energy": -69.44939289999999,
"energy_per_atom": -4.3405870562499995,
"energy_above_hull": null,
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"energy_uncorrected": -68.7333929,
"band_gap": 0.0,
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"total_magnetization": 0.000299,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.885000Z",
"spacegroup": 62
},
{
"id": "mp-1101353",
"created_at": "2022-09-04T14:40:30.471746Z",
"structure_string": "Sr2 Ti6 N2 O11\n1.0\n1.909838 7.689725 0.000000\n-1.909838 7.689725 0.000000\n0.000000 1.483293 9.180965\nSr Ti N O\n2 6 2 11\ndirect\n0.551063 0.551063 0.241769 Sr\n0.452411 0.452411 0.766915 Sr\n0.118233 0.118233 0.904471 Ti\n0.167930 0.167930 0.561003 Ti\n0.236163 0.236163 0.227930 Ti\n0.774265 0.774265 0.764476 Ti\n0.835075 0.835075 0.441630 Ti\n0.887081 0.887081 0.112225 Ti\n0.874858 0.874858 0.617780 N\n0.932619 0.932619 0.285952 N\n0.070346 0.070346 0.703847 O\n0.127292 0.127292 0.383880 O\n0.158222 0.158222 0.095948 O\n0.634537 0.634537 0.889578 O\n0.699843 0.699843 0.569758 O\n0.755957 0.755957 0.237805 O\n0.236758 0.236758 0.758204 O\n0.294112 0.294112 0.424129 O\n0.355297 0.355297 0.113873 O\n0.837852 0.837852 0.908433 O\n0.000085 0.000085 0.990394 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Sr",
"Ti",
"N",
"O"
],
"chemical_system": "N-O-Sr-Ti",
"density": 4.103838120140627,
"density_atomic": 0.07787420538680631,
"volume": 269.6656729361361,
"volume_molar": 7.733164955054925,
"formula_full": "Sr2 Ti6 N2 O11",
"formula_reduced": "Sr2Ti6N2O11",
"formula_anonymous": "A2B2C6D11",
"energy": -188.13089137,
"energy_per_atom": -8.958613874761905,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -179.85189137,
"band_gap": 1.8178,
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"is_magnetic": false,
"total_magnetization": 0.0001476,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.466000Z",
"spacegroup": 8
},
{
"id": "mp-1211392",
"created_at": "2022-09-04T14:40:30.475140Z",
"structure_string": "La2 Mn8 Cu6 O24\n1.0\n-3.735513 -3.739610 3.740618\n-3.735546 3.739622 -3.740639\n-0.000009 -7.479683 -7.481707\nLa Mn Cu O\n2 8 6 24\ndirect\n0.000016 0.000010 0.000008 La\n0.499987 0.500000 0.499990 La\n0.250002 0.249973 0.249988 Mn\n0.749999 0.750026 0.750012 Mn\n0.500000 0.000004 0.999994 Mn\n0.000000 0.499995 0.500003 Mn\n0.999998 0.500001 0.999997 Mn\n0.500002 0.999998 0.500004 Mn\n0.750027 0.750000 0.249987 Mn\n0.249977 0.250002 0.750010 Mn\n0.000001 0.999996 0.500004 Cu\n0.749998 0.250004 0.250007 Cu\n0.250003 0.749994 0.749994 Cu\n0.499994 0.500005 0.999996 Cu\n0.249994 0.750006 0.250001 Cu\n0.750004 0.249994 0.750001 Cu\n0.568530 0.431468 0.260247 O\n0.068534 0.931465 0.760247 O\n0.931469 0.068527 0.239751 O\n0.431466 0.568533 0.739751 O\n0.739714 0.260283 0.431512 O\n0.239709 0.760289 0.931513 O\n0.760286 0.239711 0.068480 O\n0.260286 0.739717 0.568496 O\n0.277734 0.106115 0.414282 O\n0.777715 0.606124 0.914270 O\n0.222292 0.393876 0.085736 O\n0.722260 0.893886 0.585714 O\n0.606130 0.777712 0.085735 O\n0.106113 0.277740 0.585712 O\n0.893882 0.722266 0.414282 O\n0.393879 0.222283 0.914269 O\n0.174527 0.482948 0.345827 O\n0.674540 0.982910 0.845819 O\n0.325453 0.017083 0.154194 O\n0.825477 0.517055 0.654162 O\n0.982916 0.674543 0.154194 O\n0.482945 0.174523 0.654158 O\n0.517051 0.825468 0.345831 O\n0.017087 0.325466 0.845819 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"La",
"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-La-Mn-O",
"density": 5.8887948743926835,
"density_atomic": 0.09567976312760455,
"volume": 418.061235651822,
"volume_molar": 6.294059018487007,
"formula_full": "La2 Mn8 Cu6 O24",
"formula_reduced": "LaMn4(CuO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -300.59340784,
"energy_per_atom": -7.514835196,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -270.76140784,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:01.648000Z",
"spacegroup": 204
},
{
"id": "mp-1211159",
"created_at": "2022-09-04T14:40:30.477202Z",
"structure_string": "Li2 Al2 P2 O10\n1.0\n5.136905 0.000000 0.000000\n-0.901360 5.138921 0.000000\n-2.029726 -2.284957 6.326845\nLi Al P O\n2 2 2 10\ndirect\n0.268606 0.131105 0.711691 Li\n0.731394 0.868895 0.288309 Li\n0.000000 0.500000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.321075 0.146043 0.255669 P\n0.678925 0.853957 0.744331 P\n0.130232 0.176266 0.392034 O\n0.869768 0.823734 0.607966 O\n0.083946 0.434723 0.754511 O\n0.916054 0.565277 0.245489 O\n0.637563 0.260841 0.400819 O\n0.362437 0.739159 0.599181 O\n0.253579 0.285438 0.089051 O\n0.746421 0.714562 0.910949 O\n0.297155 0.831857 0.153950 O\n0.702845 0.168143 0.846050 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Al",
"P",
"O"
],
"chemical_system": "Al-Li-O-P",
"density": 2.881155698272388,
"density_atomic": 0.09579863306650879,
"volume": 167.0169968802363,
"volume_molar": 6.286249153282899,
"formula_full": "Li2 Al2 P2 O10",
"formula_reduced": "LiAlPO5",
"formula_anonymous": "ABCD5",
"energy": -115.27927961,
"energy_per_atom": -7.204954975625,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -108.40927961,
"band_gap": 0.2907999999999999,
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"total_magnetization": 2.0051229,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.418000Z",
"spacegroup": 2
},
{
"id": "mp-1195335",
"created_at": "2022-09-04T14:40:30.484566Z",
"structure_string": "Na8 Fe12 P12 O48\n1.0\n5.009967 0.000000 0.000000\n0.000000 12.133034 0.000000\n0.000000 2.583162 15.870846\nNa Fe P O\n8 12 12 48\ndirect\n0.514833 0.139967 0.841508 Na\n0.985167 0.139967 0.341508 Na\n0.485167 0.860033 0.158492 Na\n0.014833 0.860033 0.658492 Na\n0.502291 0.334228 0.662506 Na\n0.997709 0.334228 0.162506 Na\n0.497709 0.665772 0.337494 Na\n0.002291 0.665772 0.837494 Na\n0.518407 0.940218 0.345400 Fe\n0.981593 0.940218 0.845400 Fe\n0.481593 0.059782 0.654600 Fe\n0.018407 0.059782 0.154600 Fe\n0.515501 0.602801 0.677468 Fe\n0.984499 0.602801 0.177468 Fe\n0.484499 0.397199 0.322532 Fe\n0.015501 0.397199 0.822532 Fe\n0.496219 0.724557 0.991253 Fe\n0.003781 0.724557 0.491253 Fe\n0.503781 0.275443 0.008747 Fe\n0.996219 0.275443 0.508747 Fe\n0.057463 0.819958 0.287621 P\n0.442537 0.819958 0.787621 P\n0.942537 0.180042 0.712379 P\n0.557463 0.180042 0.212379 P\n0.934383 0.841940 0.045678 P\n0.565617 0.841940 0.545678 P\n0.065617 0.158060 0.954322 P\n0.434383 0.158060 0.454322 P\n0.053992 0.486591 0.615318 P\n0.446008 0.486591 0.115318 P\n0.946008 0.513409 0.384682 P\n0.553992 0.513409 0.884682 P\n0.750657 0.828169 0.287718 O\n0.749343 0.828169 0.787718 O\n0.249343 0.171831 0.712282 O\n0.250657 0.171831 0.212282 O\n0.238003 0.825650 0.040366 O\n0.261997 0.825650 0.540366 O\n0.761997 0.174350 0.959634 O\n0.738003 0.174350 0.459634 O\n0.750544 0.490055 0.621074 O\n0.749456 0.490055 0.121074 O\n0.249456 0.509945 0.378926 O\n0.250544 0.509945 0.878926 O\n0.370472 0.061920 0.405987 O\n0.129528 0.061920 0.905987 O\n0.629528 0.938080 0.594013 O\n0.870472 0.938080 0.094013 O\n0.648953 0.609746 0.931639 O\n0.851047 0.609746 0.431639 O\n0.351047 0.390254 0.068361 O\n0.148953 0.390254 0.568361 O\n0.342256 0.731542 0.735277 O\n0.157744 0.731542 0.235277 O\n0.657744 0.268458 0.264723 O\n0.842256 0.268458 0.764723 O\n0.179325 0.792099 0.379102 O\n0.320675 0.792099 0.879102 O\n0.820675 0.207901 0.620898 O\n0.679325 0.207901 0.120898 O\n0.805499 0.066097 0.748567 O\n0.694501 0.066097 0.248567 O\n0.194501 0.933903 0.251433 O\n0.305499 0.933903 0.751433 O\n0.195810 0.465523 0.703901 O\n0.304190 0.465523 0.203901 O\n0.804190 0.534477 0.296099 O\n0.695810 0.534477 0.796099 O\n0.783878 0.733170 0.089932 O\n0.716122 0.733170 0.589932 O\n0.216122 0.266830 0.910068 O\n0.283878 0.266830 0.410068 O\n0.209323 0.143268 0.041879 O\n0.290677 0.143268 0.541879 O\n0.790677 0.856732 0.958121 O\n0.709323 0.856732 0.458121 O\n0.820320 0.399166 0.427045 O\n0.679680 0.399166 0.927045 O\n0.179680 0.600834 0.572955 O\n0.320320 0.600834 0.072955 O\n",
"nsites": 80,
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"elements": [
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"Fe",
"P",
"O"
],
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"density": 3.4316872971196095,
"density_atomic": 0.08292502852517149,
"volume": 964.7268312451215,
"volume_molar": 7.26215096588361,
"formula_full": "Na8 Fe12 P12 O48",
"formula_reduced": "Na2Fe3(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -605.3985283,
"energy_per_atom": -7.567481603749999,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:58.471000Z",
"spacegroup": 14
},
{
"id": "mp-1206302",
"created_at": "2022-09-04T14:40:30.486805Z",
"structure_string": "La2 Ga2 Sb4\n1.0\n2.206438 -11.560274 0.000000\n2.206438 11.560274 0.000000\n0.000000 0.000000 4.425255\nLa Ga Sb\n2 2 4\ndirect\n0.862371 0.137629 0.250000 La\n0.137629 0.862371 0.750000 La\n0.159525 0.159525 0.000000 Ga\n0.840475 0.840475 0.500000 Ga\n0.589741 0.410259 0.250000 Sb\n0.410259 0.589741 0.750000 Sb\n0.249744 0.750256 0.250000 Sb\n0.750256 0.249744 0.750000 Sb\n",
"nsites": 8,
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"Sb"
],
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"volume": 225.7502050037066,
"volume_molar": 16.99374388913972,
"formula_full": "La2 Ga2 Sb4",
"formula_reduced": "LaGaSb2",
"formula_anonymous": "ABC2",
"energy": -38.81905953,
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"updated_at": "2021-11-28T01:35:02.634000Z",
"spacegroup": 20
},
{
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{
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{
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}