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{
"count": 146323,
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"results": [
{
"id": "mp-1021163",
"created_at": "2022-09-04T14:43:01.631780Z",
"structure_string": "La1 Mg6 Ga1\n1.0\n6.713491 0.004444 0.000000\n-3.352897 5.816275 0.000000\n0.000000 0.000000 5.065384\nLa Mg Ga\n1 6 1\ndirect\n0.176724 0.323276 0.250000 La\n0.180413 0.837615 0.250000 Mg\n0.662385 0.319587 0.250000 Mg\n0.663363 0.836637 0.250000 Mg\n0.342382 0.689850 0.750000 Mg\n0.810150 0.157618 0.750000 Mg\n0.831522 0.668478 0.750000 Mg\n0.333062 0.166938 0.750000 Ga\n",
"nsites": 8,
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"elements": [
"La",
"Mg",
"Ga"
],
"chemical_system": "Ga-La-Mg",
"density": 2.9746991279930537,
"density_atomic": 0.04043138114005659,
"volume": 197.86610732607792,
"volume_molar": 14.894719374386355,
"formula_full": "La1 Mg6 Ga1",
"formula_reduced": "LaMg6Ga",
"formula_anonymous": "ABC6",
"energy": -17.90691041,
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"updated_at": "2021-11-28T01:36:05.340000Z",
"spacegroup": 38
},
{
"id": "mp-729728",
"created_at": "2022-09-04T14:43:01.666817Z",
"structure_string": "C4 O8\n1.0\n3.766817 0.000000 0.000000\n0.000000 5.583264 0.000000\n0.000000 0.000000 10.994667\nC O\n4 8\ndirect\n0.237282 0.102277 0.663760 C\n0.762718 0.602277 0.336240 C\n0.737282 0.602277 0.836240 C\n0.262718 0.102277 0.163760 C\n0.327711 0.048622 0.565421 O\n0.672289 0.548622 0.434579 O\n0.827711 0.548622 0.934579 O\n0.172289 0.048622 0.065421 O\n0.146742 0.157100 0.762550 O\n0.853258 0.657100 0.237450 O\n0.646742 0.657100 0.737450 O\n0.353258 0.157100 0.262550 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"C",
"O"
],
"chemical_system": "C-O",
"density": 1.2641853630608666,
"density_atomic": 0.05189631015382021,
"volume": 231.23031222127557,
"volume_molar": 11.604179068127248,
"formula_full": "C4 O8",
"formula_reduced": "CO2",
"formula_anonymous": "AB2",
"energy": -97.51675527,
"energy_per_atom": -8.126396272500001,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:07.321000Z",
"spacegroup": 33
},
{
"id": "mp-569902",
"created_at": "2022-09-04T14:43:01.458544Z",
"structure_string": "Ga4 Se12 N8 Cl20\n1.0\n11.175856 0.000000 0.000000\n0.000000 9.808941 0.000000\n0.000000 9.612176 11.837983\nGa Se N Cl\n4 12 8 20\ndirect\n0.365569 0.284626 0.687720 Ga\n0.134431 0.284626 0.187720 Ga\n0.865569 0.715374 0.812280 Ga\n0.634431 0.715374 0.312280 Ga\n0.250371 0.644307 0.813567 Se\n0.773855 0.162055 0.395613 Se\n0.750371 0.355693 0.686433 Se\n0.749629 0.355693 0.186433 Se\n0.273855 0.837945 0.104387 Se\n0.226145 0.837945 0.604387 Se\n0.481682 0.832160 0.682777 Se\n0.018318 0.832160 0.182777 Se\n0.518318 0.167840 0.317223 Se\n0.726145 0.162055 0.895613 Se\n0.981682 0.167840 0.817223 Se\n0.249629 0.644307 0.313567 Se\n0.097285 0.694111 0.308278 N\n0.378696 0.886714 0.574470 N\n0.878696 0.113286 0.925530 N\n0.597285 0.305889 0.191722 N\n0.621304 0.113286 0.425530 N\n0.121304 0.886714 0.074470 N\n0.402715 0.694111 0.808278 N\n0.902715 0.305889 0.691722 N\n0.986383 0.615004 0.747680 Cl\n0.292728 0.026987 0.829698 Cl\n0.715816 0.528235 0.900709 Cl\n0.532435 0.740167 0.424449 Cl\n0.215816 0.471765 0.599291 Cl\n0.967565 0.740167 0.924449 Cl\n0.137616 0.074230 0.574113 Cl\n0.486383 0.384996 0.752320 Cl\n0.013617 0.384996 0.252320 Cl\n0.792728 0.973013 0.670302 Cl\n0.513617 0.615004 0.247680 Cl\n0.707272 0.973013 0.170302 Cl\n0.467565 0.259833 0.575551 Cl\n0.207272 0.026987 0.329698 Cl\n0.362384 0.074230 0.074113 Cl\n0.637616 0.925770 0.925887 Cl\n0.784184 0.528235 0.400709 Cl\n0.284184 0.471765 0.099291 Cl\n0.862384 0.925770 0.425887 Cl\n0.032435 0.259833 0.075551 Cl\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Ga",
"Se",
"N",
"Cl"
],
"chemical_system": "Cl-Ga-N-Se",
"density": 2.6199789758521237,
"density_atomic": 0.03390564768499518,
"volume": 1297.7189053808295,
"volume_molar": 17.76146798890108,
"formula_full": "Ga4 Se12 N8 Cl20",
"formula_reduced": "GaSe3N2Cl5",
"formula_anonymous": "AB2C3D5",
"energy": -184.17343762,
"energy_per_atom": -4.185759945909091,
"energy_above_hull": null,
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"band_gap": 1.7959,
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"updated_at": "2021-11-28T01:36:06.343000Z",
"spacegroup": 14
},
{
"id": "mp-1096791",
"created_at": "2022-09-04T14:43:01.465840Z",
"structure_string": "Ce32 Se64\n1.0\n-0.041116 0.000000 12.674360\n19.612880 0.000000 -1.678608\n0.000000 37.616589 0.000000\nCe Se\n32 64\ndirect\n0.937179 0.270802 0.521646 Ce\n0.062821 0.729198 0.021646 Ce\n0.062821 0.729198 0.478354 Ce\n0.937179 0.270802 0.978354 Ce\n0.101523 0.135431 0.870840 Ce\n0.898477 0.864569 0.370840 Ce\n0.898477 0.864569 0.129160 Ce\n0.101523 0.135431 0.629160 Ce\n0.480435 0.238820 0.820121 Ce\n0.519565 0.761180 0.320121 Ce\n0.519565 0.761180 0.179879 Ce\n0.480435 0.238820 0.679879 Ce\n0.596857 0.393185 0.930481 Ce\n0.403143 0.606815 0.430481 Ce\n0.403143 0.606815 0.069519 Ce\n0.596857 0.393185 0.569519 Ce\n0.741804 0.037452 0.817476 Ce\n0.258196 0.962548 0.317476 Ce\n0.258196 0.962548 0.182524 Ce\n0.741804 0.037452 0.682524 Ce\n0.762902 0.051486 0.458946 Ce\n0.237098 0.948514 0.958946 Ce\n0.237098 0.948514 0.541054 Ce\n0.762902 0.051486 0.041054 Ce\n0.365763 0.109641 0.431541 Ce\n0.634237 0.890359 0.931541 Ce\n0.634237 0.890359 0.568459 Ce\n0.365763 0.109641 0.068459 Ce\n0.291112 0.361257 0.471905 Ce\n0.708888 0.638743 0.971905 Ce\n0.708888 0.638743 0.528095 Ce\n0.291112 0.361257 0.028095 Ce\n0.027298 0.225228 0.581957 Se\n0.972702 0.774772 0.081957 Se\n0.972702 0.774772 0.418043 Se\n0.027298 0.225228 0.918043 Se\n0.754826 0.329013 0.537685 Se\n0.245174 0.670987 0.037685 Se\n0.245174 0.670987 0.462315 Se\n0.754826 0.329013 0.962315 Se\n0.081673 0.362648 0.489595 Se\n0.918327 0.637352 0.989595 Se\n0.918327 0.637352 0.510405 Se\n0.081673 0.362648 0.010405 Se\n0.898024 0.161817 0.477088 Se\n0.101976 0.838183 0.977088 Se\n0.101976 0.838183 0.522912 Se\n0.898024 0.161817 0.022912 Se\n0.155411 0.021702 0.905622 Se\n0.844589 0.978298 0.405622 Se\n0.844589 0.978298 0.094378 Se\n0.155411 0.021702 0.594378 Se\n0.273763 0.198787 0.836628 Se\n0.726237 0.801213 0.336628 Se\n0.726237 0.801213 0.163372 Se\n0.273763 0.198787 0.663372 Se\n0.944775 0.096673 0.823091 Se\n0.055225 0.903327 0.323091 Se\n0.055225 0.903327 0.176909 Se\n0.944775 0.096673 0.676909 Se\n0.493981 0.276758 0.750000 Se\n0.506019 0.723242 0.250000 Se\n0.557383 0.344192 0.863201 Se\n0.442617 0.655808 0.363201 Se\n0.442617 0.655808 0.136799 Se\n0.557383 0.344192 0.636799 Se\n0.602351 0.132738 0.830692 Se\n0.397649 0.867262 0.330692 Se\n0.397649 0.867262 0.169308 Se\n0.602351 0.132738 0.669308 Se\n0.413301 0.369859 0.968270 Se\n0.586699 0.630141 0.468270 Se\n0.586699 0.630141 0.031730 Se\n0.413301 0.369859 0.531730 Se\n0.653737 0.530572 0.927975 Se\n0.346263 0.469428 0.427975 Se\n0.346263 0.469428 0.072025 Se\n0.653737 0.530572 0.572025 Se\n0.708772 0.935745 0.866842 Se\n0.291228 0.064255 0.366842 Se\n0.291228 0.064255 0.133158 Se\n0.708772 0.935745 0.633158 Se\n0.712343 0.986394 0.750000 Se\n0.287657 0.013606 0.250000 Se\n0.734261 0.964966 0.515338 Se\n0.265739 0.035034 0.015338 Se\n0.265739 0.035034 0.484662 Se\n0.734261 0.964966 0.984662 Se\n0.577858 0.097910 0.436628 Se\n0.422142 0.902090 0.936628 Se\n0.422142 0.902090 0.563372 Se\n0.577858 0.097910 0.063372 Se\n0.327220 0.243484 0.437418 Se\n0.672780 0.756516 0.937418 Se\n0.672780 0.756516 0.562582 Se\n0.327220 0.243484 0.062582 Se\n",
"nsites": 96,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 1.6941098879680037,
"density_atomic": 0.01026939854089117,
"volume": 9348.161882873932,
"volume_molar": 58.641611152014015,
"formula_full": "Ce32 Se64",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -547.45672486,
"energy_per_atom": -5.7026742172916665,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -517.24872486,
"band_gap": 0.9922,
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"total_magnetization": 0.0006403,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.851000Z",
"spacegroup": 11
},
{
"id": "mp-3999",
"created_at": "2022-09-04T14:43:01.481501Z",
"structure_string": "Y1 Si2 Pt2\n1.0\n-2.093105 2.093105 4.966052\n2.093105 -2.093105 4.966052\n2.093105 2.093105 -4.966052\nY Si Pt\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.617384 0.617384 0.000000 Si\n0.382616 0.382616 0.000000 Si\n0.750000 0.250000 0.500000 Pt\n0.250000 0.750000 0.500000 Pt\n",
"nsites": 5,
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"elements": [
"Y",
"Si",
"Pt"
],
"chemical_system": "Pt-Si-Y",
"density": 10.212881912960269,
"density_atomic": 0.0574535303481753,
"volume": 87.02685404533715,
"volume_molar": 10.481759299219915,
"formula_full": "Y1 Si2 Pt2",
"formula_reduced": "Y(SiPt)2",
"formula_anonymous": "AB2C2",
"energy": -34.61161189,
"energy_per_atom": -6.922322378,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:05.278000Z",
"spacegroup": 139
},
{
"id": "mp-759819",
"created_at": "2022-09-04T14:43:01.484624Z",
"structure_string": "Li13 Mn17 O40\n1.0\n2.923707 5.065758 0.000000\n-2.923707 5.065758 0.000000\n0.000000 3.249915 23.817830\nLi Mn O\n13 17 40\ndirect\n0.771236 0.771236 0.177223 Li\n0.500000 0.500000 0.000000 Li\n0.823786 0.823786 0.028646 Li\n0.099612 0.099612 0.700415 Li\n0.971763 0.971763 0.578673 Li\n0.568969 0.568969 0.773181 Li\n0.176214 0.176214 0.971354 Li\n0.630373 0.630373 0.626143 Li\n0.028237 0.028237 0.421327 Li\n0.228764 0.228764 0.822777 Li\n0.369627 0.369627 0.373857 Li\n0.431031 0.431031 0.226819 Li\n0.900388 0.900388 0.299585 Li\n0.301746 0.301746 0.099380 Mn\n0.901781 0.901781 0.798346 Mn\n0.302365 0.795929 0.099549 Mn\n0.697635 0.204071 0.900451 Mn\n0.098219 0.098219 0.201654 Mn\n0.204071 0.697635 0.900451 Mn\n0.698254 0.698254 0.900620 Mn\n0.795929 0.302365 0.099549 Mn\n0.100001 0.600083 0.700447 Mn\n0.399917 0.899999 0.299553 Mn\n0.600083 0.100001 0.700447 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.899999 0.399917 0.299553 Mn\n0.297582 0.297582 0.602715 Mn\n0.702418 0.702418 0.397285 Mn\n0.412857 0.971596 0.146678 O\n0.971596 0.412857 0.146678 O\n0.634283 0.173501 0.058162 O\n0.452398 0.452398 0.142375 O\n0.853287 0.853287 0.942313 O\n0.587143 0.028404 0.853322 O\n0.173501 0.634283 0.058162 O\n0.633416 0.633416 0.058222 O\n0.826499 0.365717 0.941838 O\n0.366584 0.366584 0.941778 O\n0.970032 0.970032 0.147887 O\n0.936322 0.936322 0.658901 O\n0.751467 0.209297 0.751326 O\n0.365717 0.826499 0.941838 O\n0.146713 0.146713 0.057687 O\n0.547602 0.547602 0.857625 O\n0.028405 0.587143 0.853322 O\n0.991185 0.448087 0.648797 O\n0.029968 0.029968 0.852113 O\n0.433073 0.433073 0.652801 O\n0.169002 0.169002 0.548173 O\n0.209297 0.751467 0.751326 O\n0.766309 0.766309 0.747527 O\n0.171341 0.615992 0.546143 O\n0.828659 0.384008 0.453857 O\n0.448087 0.991185 0.648797 O\n0.645957 0.645957 0.543497 O\n0.063678 0.063678 0.341099 O\n0.263298 0.263298 0.741656 O\n0.384008 0.828659 0.453857 O\n0.830998 0.830998 0.451827 O\n0.233691 0.233691 0.252473 O\n0.566927 0.566927 0.347199 O\n0.008815 0.551913 0.351203 O\n0.615992 0.171341 0.546143 O\n0.736702 0.736702 0.258344 O\n0.354043 0.354043 0.456503 O\n0.551913 0.008815 0.351203 O\n0.248533 0.790703 0.248674 O\n0.790703 0.248533 0.248674 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.9168108392166965,
"density_atomic": 0.09921733707749182,
"volume": 705.5218579926997,
"volume_molar": 6.069645625841097,
"formula_full": "Li13 Mn17 O40",
"formula_reduced": "Li13Mn17O40",
"formula_anonymous": "A13B17C40",
"energy": -521.6836343599999,
"energy_per_atom": -7.452623347999999,
"energy_above_hull": null,
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"energy_uncorrected": -465.84763436,
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"updated_at": "2021-11-28T01:35:56.511000Z",
"spacegroup": 12
},
{
"id": "mp-1206396",
"created_at": "2022-09-04T14:43:01.500246Z",
"structure_string": "Tm1 Cu1 Te2\n1.0\n-2.109115 -3.653094 0.000000\n-2.109115 3.653094 0.000000\n0.000000 0.000000 -6.642769\nTm Cu Te\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.000000 0.000000 0.500000 Cu\n0.666667 0.333333 0.725994 Te\n0.333333 0.666667 0.274006 Te\n",
"nsites": 4,
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"elements": [
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"Cu",
"Te"
],
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"density": 7.911229367144824,
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"volume": 102.36235142869512,
"volume_molar": 15.411012220704729,
"formula_full": "Tm1 Cu1 Te2",
"formula_reduced": "TmCuTe2",
"formula_anonymous": "ABC2",
"energy": -18.84147388,
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"updated_at": "2021-11-28T01:36:04.380000Z",
"spacegroup": 164
},
{
"id": "mp-755390",
"created_at": "2022-09-04T14:43:01.508425Z",
"structure_string": "Nb2 Fe2 O8\n1.0\n0.000000 0.000001 5.539637\n2.937273 -4.696498 0.000000\n5.738765 0.322451 0.000000\nNb Fe O\n2 2 8\ndirect\n0.000005 0.000000 0.000000 Nb\n0.500002 0.500000 0.000000 Nb\n0.750002 0.500000 0.499999 Fe\n0.250001 0.000000 0.500000 Fe\n0.250001 0.209959 0.080070 O\n0.750001 0.709953 0.080081 O\n0.250001 0.790041 0.919930 O\n0.750001 0.290047 0.919919 O\n0.500001 0.299383 0.401257 O\n0.999992 0.799374 0.401257 O\n0.999992 0.200625 0.598743 O\n0.500001 0.700617 0.598742 O\n",
"nsites": 12,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-Nb-O",
"density": 4.571651681100881,
"density_atomic": 0.07764398195129577,
"volume": 154.55157886579434,
"volume_molar": 7.7560946884171225,
"formula_full": "Nb2 Fe2 O8",
"formula_reduced": "NbFeO4",
"formula_anonymous": "ABC4",
"energy": -106.22255221999998,
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"updated_at": "2021-11-28T01:36:06.816000Z",
"spacegroup": 119
},
{
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}