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{
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"results": [
{
"id": "mp-1176281",
"created_at": "2022-09-04T14:44:02.542124Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.477571 10.728778 0.000000\n-1.477571 10.728778 0.000000\n0.000000 4.108584 9.214927\nLi Mn Co O\n9 2 5 16\ndirect\n0.138832 0.138832 0.052071 Li\n0.869092 0.869092 0.933250 Li\n0.630660 0.630660 0.810585 Li\n0.626446 0.626446 0.307806 Li\n0.371343 0.371343 0.186121 Li\n0.129318 0.129318 0.565469 Li\n0.872734 0.872734 0.444516 Li\n0.365322 0.365322 0.698273 Li\n0.750496 0.750496 0.874752 Li\n0.000853 0.000853 0.999766 Mn\n0.750468 0.750468 0.374951 Mn\n0.502391 0.502391 0.739899 Co\n0.247751 0.247751 0.646426 Co\n0.999069 0.999069 0.501807 Co\n0.499068 0.499068 0.258701 Co\n0.252740 0.252740 0.104856 Co\n0.552692 0.552692 0.034390 O\n0.312304 0.312304 0.917592 O\n0.055484 0.055484 0.794123 O\n0.056827 0.056827 0.291357 O\n0.805787 0.805787 0.168894 O\n0.558976 0.558976 0.539105 O\n0.304270 0.304270 0.403594 O\n0.808746 0.808746 0.650004 O\n0.690974 0.690974 0.100857 O\n0.448461 0.448461 0.965792 O\n0.188474 0.188474 0.833610 O\n0.196841 0.196841 0.346314 O\n0.945181 0.945181 0.204579 O\n0.695377 0.695377 0.581065 O\n0.441449 0.441449 0.458600 O\n0.943720 0.943720 0.710880 O\n",
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"elements": [
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],
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"volume": 292.15983625116553,
"volume_molar": 5.498211432259592,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.09069914,
"energy_per_atom": -6.502834348125,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.310000Z",
"spacegroup": 8
},
{
"id": "mp-690572",
"created_at": "2022-09-04T14:44:02.549794Z",
"structure_string": "Li5 Ni6 O12\n1.0\n5.817132 0.000000 0.000000\n2.653529 5.838437 0.000000\n1.475628 1.606450 6.031202\nLi Ni O\n5 6 12\ndirect\n0.743049 0.506737 0.995399 Li\n0.578484 0.156399 0.341236 Li\n0.092643 0.158329 0.341003 Li\n0.921003 0.830175 0.666791 Li\n0.253068 0.511603 0.990824 Li\n0.002331 0.999095 0.996670 Ni\n0.332799 0.666912 0.338330 Ni\n0.663241 0.338898 0.668641 Ni\n0.167798 0.328668 0.665834 Ni\n0.499089 0.999214 0.995501 Ni\n0.833274 0.668864 0.334449 Ni\n0.028139 0.103631 0.680358 O\n0.880900 0.763441 0.008355 O\n0.377643 0.754108 0.028960 O\n0.463580 0.908866 0.306474 O\n0.210361 0.420690 0.354069 O\n0.711775 0.430573 0.355221 O\n0.288489 0.563231 0.651924 O\n0.832313 0.555692 0.655929 O\n0.512751 0.109555 0.680075 O\n0.617820 0.245091 0.979330 O\n0.119106 0.240771 0.979761 O\n0.953677 0.906122 0.318200 O\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 4.692582275835331,
"density_atomic": 0.11228414714738935,
"volume": 204.83746445354515,
"volume_molar": 5.36330453852498,
"formula_full": "Li5 Ni6 O12",
"formula_reduced": "Li5(NiO2)6",
"formula_anonymous": "A5B6C12",
"energy": -135.70230597,
"energy_per_atom": -5.900100259565217,
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"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:25.262000Z",
"spacegroup": 1
},
{
"id": "mp-771981",
"created_at": "2022-09-04T14:44:02.574258Z",
"structure_string": "Ba2 La4 Br16\n1.0\n7.948571 0.000000 0.000000\n0.000000 7.958789 0.000000\n0.000000 6.250053 14.635880\nBa La Br\n2 4 16\ndirect\n0.140126 0.500000 0.250000 Ba\n0.859874 0.500000 0.750000 Ba\n0.751561 0.834734 0.995885 La\n0.751561 0.165266 0.504115 La\n0.248439 0.834734 0.495885 La\n0.248439 0.165266 0.004115 La\n0.336398 0.264966 0.149103 Br\n0.841613 0.470199 0.117125 Br\n0.415553 0.787119 0.087085 Br\n0.970122 0.934005 0.126315 Br\n0.970122 0.065995 0.373685 Br\n0.415553 0.212881 0.412915 Br\n0.841613 0.529801 0.382875 Br\n0.336398 0.735034 0.350897 Br\n0.663602 0.264966 0.649103 Br\n0.158387 0.470199 0.617125 Br\n0.584447 0.787119 0.587085 Br\n0.029878 0.934005 0.626315 Br\n0.029878 0.065995 0.873685 Br\n0.584447 0.212881 0.912915 Br\n0.158387 0.529801 0.882875 Br\n0.663602 0.735034 0.850897 Br\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ba",
"La",
"Br"
],
"chemical_system": "Ba-Br-La",
"density": 3.781962514063802,
"density_atomic": 0.023761168379162124,
"volume": 925.8803964915033,
"volume_molar": 25.34446397543838,
"formula_full": "Ba2 La4 Br16",
"formula_reduced": "BaLa2Br8",
"formula_anonymous": "AB2C8",
"energy": -103.12859964,
"energy_per_atom": -4.68766362,
"energy_above_hull": null,
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"band_gap": 3.4682,
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"updated_at": "2021-11-28T01:36:21.924000Z",
"spacegroup": 13
},
{
"id": "mp-1097368",
"created_at": "2022-09-04T14:44:02.588106Z",
"structure_string": "Sc1 Ti1 Tc2\n1.0\n-4.620279 5.806544 8.086391\n4.620279 -5.806544 8.086391\n4.620279 5.806544 -8.086391\nSc Ti Tc\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.500000 0.500000 Ti\n0.000000 0.263280 0.263280 Tc\n0.000000 0.736720 0.736720 Tc\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sc",
"Ti",
"Tc"
],
"chemical_system": "Sc-Tc-Ti",
"density": 0.5526880679665291,
"density_atomic": 0.004609558597369308,
"volume": 867.7620460845892,
"volume_molar": 130.64462969267507,
"formula_full": "Sc1 Ti1 Tc2",
"formula_reduced": "ScTiTc2",
"formula_anonymous": "ABC2",
"energy": -21.95023475,
"energy_per_atom": -5.4875586875,
"energy_above_hull": null,
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"energy_uncorrected": -21.95023475,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.4273711,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.421000Z",
"spacegroup": 71
},
{
"id": "mp-1214493",
"created_at": "2022-09-04T14:44:02.613167Z",
"structure_string": "Ba2 C4 O10\n1.0\n4.084490 5.268496 0.000000\n-4.084490 5.268496 0.000000\n0.000000 3.826497 5.839816\nBa C O\n2 4 10\ndirect\n0.721858 0.721858 0.179153 Ba\n0.278142 0.278142 0.820847 Ba\n0.462342 0.253598 0.262245 C\n0.537658 0.746402 0.737755 C\n0.746402 0.537658 0.737755 C\n0.253598 0.462342 0.262245 C\n0.572246 0.244567 0.371646 O\n0.427754 0.755433 0.628354 O\n0.755433 0.427754 0.628354 O\n0.244567 0.572246 0.371646 O\n0.478855 0.144387 0.148607 O\n0.521145 0.855613 0.851393 O\n0.855613 0.521145 0.851393 O\n0.144387 0.478855 0.148607 O\n0.977995 0.977995 0.177165 O\n0.022005 0.022005 0.822835 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"C",
"O"
],
"chemical_system": "Ba-C-O",
"density": 3.189073051797437,
"density_atomic": 0.06365995562702681,
"volume": 251.33539353595162,
"volume_molar": 9.459856986521842,
"formula_full": "Ba2 C4 O10",
"formula_reduced": "BaC2O5",
"formula_anonymous": "AB2C5",
"energy": -117.87015165,
"energy_per_atom": -7.366884478125,
"energy_above_hull": null,
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"energy_uncorrected": -111.00015165,
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"updated_at": "2021-11-28T01:36:25.733000Z",
"spacegroup": 12
},
{
"id": "mp-1221229",
"created_at": "2022-09-04T14:44:02.758542Z",
"structure_string": "Na8 Eu4 Si2 P8\n1.0\n8.010481 4.676995 0.000000\n-8.010481 4.676995 0.000000\n0.000000 0.156070 7.115171\nNa Eu Si P\n8 4 2 8\ndirect\n0.055098 0.526554 0.612776 Na\n0.526554 0.055098 0.112776 Na\n0.275295 0.134566 0.806662 Na\n0.868586 0.718235 0.785521 Na\n0.864734 0.148725 0.792685 Na\n0.718235 0.868586 0.285521 Na\n0.134566 0.275295 0.306662 Na\n0.148725 0.864734 0.292685 Na\n0.470309 0.948811 0.615752 Eu\n0.467213 0.519906 0.615404 Eu\n0.948811 0.470309 0.115752 Eu\n0.519906 0.467213 0.115404 Eu\n0.671587 0.336611 0.498426 Si\n0.336611 0.671587 0.998426 Si\n0.606728 0.798422 0.887828 P\n0.198171 0.394577 0.907871 P\n0.193025 0.799123 0.899431 P\n0.394577 0.198171 0.407871 P\n0.798422 0.606728 0.387828 P\n0.799123 0.193025 0.399431 P\n0.662839 0.340044 0.824681 P\n0.340044 0.662839 0.324681 P\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Na",
"Eu",
"Si",
"P"
],
"chemical_system": "Eu-Na-P-Si",
"density": 3.412824004761642,
"density_atomic": 0.04126499937502353,
"volume": 533.1394725118048,
"volume_molar": 14.593822491719271,
"formula_full": "Na8 Eu4 Si2 P8",
"formula_reduced": "Na4Eu2SiP4",
"formula_anonymous": "AB2C4D4",
"energy": -120.6711166,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:25.501000Z",
"spacegroup": 9
},
{
"id": "mp-996941",
"created_at": "2022-09-04T14:44:06.138249Z",
"structure_string": "Cs2 Rb1 In1 Br6\n1.0\n0.000000 5.983036 5.983036\n5.983036 0.000000 5.983036\n5.983036 5.983036 0.000000\nCs Rb In Br\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 In\n0.226307 0.773693 0.773693 Br\n0.226307 0.773693 0.226307 Br\n0.773693 0.226307 0.773693 Br\n0.773693 0.773693 0.226307 Br\n0.226307 0.226307 0.773693 Br\n0.773693 0.226307 0.226307 Br\n",
"nsites": 10,
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"elements": [
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"Rb",
"In",
"Br"
],
"chemical_system": "Br-Cs-In-Rb",
"density": 3.6654330944888427,
"density_atomic": 0.02334560624668408,
"volume": 428.346126218948,
"volume_molar": 25.795606660912316,
"formula_full": "Cs2 Rb1 In1 Br6",
"formula_reduced": "Cs2RbInBr6",
"formula_anonymous": "ABC2D6",
"energy": -32.75028772,
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"updated_at": "2021-11-28T01:36:32.923000Z",
"spacegroup": 225
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{
"id": "mp-697592",
"created_at": "2022-09-04T14:44:02.532704Z",
"structure_string": "Be4 P4 H12 O20\n1.0\n5.168512 0.000000 0.000000\n0.000000 8.705176 0.000000\n0.000000 0.000000 8.948354\nBe P H O\n4 4 12 20\ndirect\n0.515496 0.166538 0.899308 Be\n0.015496 0.333462 0.399308 Be\n0.515496 0.666538 0.600692 Be\n0.015496 0.833462 0.100692 Be\n0.981025 0.187321 0.083324 P\n0.481025 0.312679 0.583324 P\n0.981025 0.687321 0.416676 P\n0.481025 0.812679 0.916676 P\n0.234788 0.014767 0.723198 H\n0.011197 0.058488 0.615275 H\n0.671625 0.157773 0.421168 H\n0.171625 0.342227 0.921168 H\n0.511197 0.441512 0.115275 H\n0.734788 0.485233 0.223198 H\n0.234788 0.514767 0.776802 H\n0.011197 0.558488 0.884725 H\n0.671625 0.657773 0.078832 H\n0.171625 0.842227 0.578832 H\n0.511197 0.941512 0.384725 H\n0.734788 0.985233 0.276802 H\n0.087159 0.971400 0.669037 O\n0.002138 0.015174 0.103041 O\n0.745758 0.238429 0.993038 O\n0.228942 0.244806 0.984983 O\n0.490083 0.227997 0.731517 O\n0.990083 0.272003 0.231517 O\n0.728942 0.255194 0.484983 O\n0.245758 0.261571 0.493038 O\n0.502138 0.484826 0.603041 O\n0.587159 0.528600 0.169037 O\n0.087159 0.471400 0.830963 O\n0.002138 0.515174 0.396959 O\n0.745758 0.738429 0.506962 O\n0.228942 0.744806 0.515017 O\n0.490083 0.727997 0.768483 O\n0.990083 0.772003 0.268483 O\n0.728942 0.755194 0.015017 O\n0.245758 0.761571 0.006962 O\n0.502138 0.984826 0.896959 O\n0.587159 0.028600 0.330963 O\n",
"nsites": 40,
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"elements": [
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"P",
"H",
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],
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"density_atomic": 0.09935134473897056,
"volume": 402.61156107240896,
"volume_molar": 6.061458730953458,
"formula_full": "Be4 P4 H12 O20",
"formula_reduced": "BePH3O5",
"formula_anonymous": "ABC3D5",
"energy": -261.48266445,
"energy_per_atom": -6.53706661125,
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"updated_at": "2021-11-28T01:36:23.091000Z",
"spacegroup": 33
},
{
"id": "mp-1235826",
"created_at": "2022-09-04T14:44:02.542789Z",
"structure_string": "Li1 Sc2 Ag2 O4\n1.0\n3.170375 -0.004185 -0.072048\n-1.588813 2.751903 0.000000\n-0.278523 -0.160806 14.357763\nLi Sc Ag O\n1 2 2 4\ndirect\n0.540764 0.270382 0.370754 Li\n0.004735 0.002367 0.977344 Sc\n0.912341 0.956171 0.536021 Sc\n0.631819 0.315909 0.755190 Ag\n0.373098 0.686549 0.206172 Ag\n0.223834 0.611917 0.452409 O\n0.651491 0.325745 0.899437 O\n0.355760 0.677881 0.047094 O\n0.597825 0.298912 0.604536 O\n",
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"elements": [
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"Sc",
"Ag",
"O"
],
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"density": 4.99885268779256,
"density_atomic": 0.07194467080270159,
"volume": 125.0961315075201,
"volume_molar": 8.370516805219523,
"formula_full": "Li1 Sc2 Ag2 O4",
"formula_reduced": "LiSc2(AgO2)2",
"formula_anonymous": "AB2C2D4",
"energy": -62.35203745,
"energy_per_atom": -6.928004161111111,
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"spacegroup": 8
},
{
"id": "mp-781772",
"created_at": "2022-09-04T14:44:02.549354Z",
"structure_string": "Li4 Mn6 V2 O16\n1.0\n3.009829 -5.002878 0.000000\n3.009829 5.002878 0.000000\n0.000000 0.000000 9.614354\nLi Mn V O\n4 6 2 16\ndirect\n0.170046 0.829954 0.104006 Li\n0.505385 0.494615 0.006214 Li\n0.494615 0.505385 0.506214 Li\n0.829954 0.170046 0.604006 Li\n0.838954 0.672742 0.786470 Mn\n0.327258 0.161046 0.786470 Mn\n0.330889 0.669111 0.785484 Mn\n0.669111 0.330889 0.285484 Mn\n0.672742 0.838954 0.286470 Mn\n0.161046 0.327258 0.286470 Mn\n0.163351 0.836649 0.512226 V\n0.836649 0.163351 0.012226 V\n0.818518 0.656737 0.399881 O\n0.018969 0.981031 0.634907 O\n0.166697 0.833303 0.889708 O\n0.502885 0.497115 0.693324 O\n0.497115 0.502885 0.193324 O\n0.343263 0.181482 0.399881 O\n0.026339 0.540670 0.665641 O\n0.459330 0.973661 0.665641 O\n0.679872 0.320128 0.918001 O\n0.320128 0.679872 0.418001 O\n0.540670 0.026339 0.165641 O\n0.973661 0.459330 0.165641 O\n0.833303 0.166697 0.389708 O\n0.656737 0.818518 0.899881 O\n0.981031 0.018969 0.134907 O\n0.181482 0.343263 0.899881 O\n",
"nsites": 28,
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"elements": [
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"Mn",
"V",
"O"
],
"chemical_system": "Li-Mn-O-V",
"density": 4.102084850828345,
"density_atomic": 0.09670439053943237,
"volume": 289.54217945857033,
"volume_molar": 6.2273705737738965,
"formula_full": "Li4 Mn6 V2 O16",
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}