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{
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"results": [
{
"id": "mp-1234754",
"created_at": "2022-09-04T14:48:06.646312Z",
"structure_string": "Sm3 Mg1 Bi1 Ru4 O14\n1.0\n-5.261298 0.042614 -5.257448\n5.302495 -5.305956 0.001415\n-5.244884 -5.248318 0.026097\nSm Mg Bi Ru O\n3 1 1 4 14\ndirect\n0.240498 0.356075 0.349670 Sm\n0.238124 0.884441 0.350218 Sm\n0.741958 0.369830 0.377016 Sm\n0.264323 0.633287 0.640354 Mg\n0.709248 0.356527 0.884322 Bi\n0.764718 0.882575 0.359151 Ru\n0.242174 0.881871 0.884445 Ru\n0.241582 0.360756 0.884399 Ru\n0.763620 0.882279 0.877535 Ru\n0.498974 0.249503 0.254740 O\n0.037982 0.519055 0.504269 O\n0.930002 0.965573 0.533000 O\n0.489630 0.534311 0.534681 O\n0.491994 0.957872 0.533873 O\n0.078378 0.539152 0.964463 O\n0.500585 0.962583 0.958261 O\n0.502298 0.538141 0.958372 O\n0.600556 0.801127 0.199885 O\n0.993068 0.209567 0.211179 O\n0.991053 0.783548 0.210686 O\n0.416475 0.208832 0.788742 O\n0.002433 0.797926 0.799110 O\n0.001399 0.200171 0.802741 O\n",
"nsites": 23,
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"elements": [
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"Mg",
"Bi",
"Ru",
"O"
],
"chemical_system": "Bi-Mg-O-Ru-Sm",
"density": 7.431490536844223,
"density_atomic": 0.07841696432096945,
"volume": 293.303881362436,
"volume_molar": 7.679640256604044,
"formula_full": "Sm3 Mg1 Bi1 Ru4 O14",
"formula_reduced": "Sm3MgBi(Ru2O7)2",
"formula_anonymous": "ABC3D4E14",
"energy": -177.07094254999998,
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"energy_uncorrected": -167.45294255,
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"spacegroup": 8
},
{
"id": "mp-1221918",
"created_at": "2022-09-04T14:48:01.393786Z",
"structure_string": "Mn2 Cr1 Ga3 Se8\n1.0\n26.514640 -1.951840 0.000000\n26.514640 1.951840 0.000000\n26.370958 0.000000 3.377631\nMn Cr Ga Se\n2 1 3 8\ndirect\n0.882204 0.882204 0.882204 Mn\n0.382322 0.382322 0.382322 Mn\n0.117435 0.117435 0.117435 Cr\n0.000291 0.000291 0.000291 Ga\n0.499857 0.499857 0.499857 Ga\n0.617877 0.617877 0.617877 Ga\n0.937709 0.937709 0.937709 Se\n0.438400 0.438400 0.438400 Se\n0.561386 0.561386 0.561386 Se\n0.061152 0.061152 0.061152 Se\n0.648295 0.648295 0.648295 Se\n0.148398 0.148398 0.148398 Se\n0.850498 0.850498 0.850498 Se\n0.350175 0.350175 0.350175 Se\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mn",
"Cr",
"Ga",
"Se"
],
"chemical_system": "Cr-Ga-Mn-Se",
"density": 4.762742960007848,
"density_atomic": 0.04004569996799352,
"volume": 349.60058161524165,
"volume_molar": 15.03817080189181,
"formula_full": "Mn2 Cr1 Ga3 Se8",
"formula_reduced": "Mn2CrGa3Se8",
"formula_anonymous": "AB2C3D8",
"energy": -74.22156014,
"energy_per_atom": -5.301540009999999,
"energy_above_hull": null,
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"energy_uncorrected": -70.44556014,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.5068689,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.571000Z",
"spacegroup": 160
},
{
"id": "mp-1215043",
"created_at": "2022-09-04T14:48:03.890723Z",
"structure_string": "Ca6 Al12 O72\n1.0\n8.034306 -13.915827 0.000000\n8.034306 13.915827 0.000000\n0.000000 0.000000 9.065298\nCa Al O\n6 12 72\ndirect\n0.728798 0.247757 0.750000 Ca\n0.271202 0.752243 0.250000 Ca\n0.518960 0.271202 0.750000 Ca\n0.481040 0.728798 0.250000 Ca\n0.752243 0.481040 0.750000 Ca\n0.247757 0.518960 0.250000 Ca\n0.925882 0.482387 0.904632 Al\n0.074118 0.517613 0.095368 Al\n0.556505 0.074118 0.904632 Al\n0.074118 0.517613 0.404632 Al\n0.443495 0.925882 0.095368 Al\n0.925882 0.482387 0.595368 Al\n0.517613 0.443495 0.904632 Al\n0.443495 0.925882 0.404632 Al\n0.482387 0.556505 0.095368 Al\n0.556505 0.074118 0.595368 Al\n0.482387 0.556505 0.404632 Al\n0.517613 0.443495 0.595368 Al\n0.805489 0.385736 0.885515 O\n0.194511 0.614264 0.114485 O\n0.580247 0.194511 0.885515 O\n0.194511 0.614264 0.385515 O\n0.419753 0.805489 0.114485 O\n0.805489 0.385736 0.614485 O\n0.614264 0.419753 0.885515 O\n0.419753 0.805489 0.385515 O\n0.385736 0.580247 0.114485 O\n0.580247 0.194511 0.614485 O\n0.385736 0.580247 0.385515 O\n0.614264 0.419753 0.614485 O\n0.911881 0.234215 0.893665 O\n0.088119 0.765785 0.106335 O\n0.322334 0.088119 0.893665 O\n0.088119 0.765785 0.393665 O\n0.677666 0.911881 0.106335 O\n0.911881 0.234215 0.606335 O\n0.765785 0.677666 0.893665 O\n0.677666 0.911881 0.393665 O\n0.234215 0.322334 0.106335 O\n0.322334 0.088119 0.606335 O\n0.234215 0.322334 0.393665 O\n0.765785 0.677666 0.606335 O\n0.928485 0.550043 0.750000 O\n0.071515 0.449957 0.250000 O\n0.621559 0.071515 0.750000 O\n0.378441 0.928485 0.250000 O\n0.449957 0.378441 0.750000 O\n0.550043 0.621559 0.250000 O\n0.825602 0.189087 0.934971 O\n0.174398 0.810913 0.065029 O\n0.363484 0.174398 0.934971 O\n0.174398 0.810913 0.434971 O\n0.636516 0.825602 0.065029 O\n0.825602 0.189087 0.565029 O\n0.810913 0.636516 0.934971 O\n0.636516 0.825602 0.434971 O\n0.189087 0.363484 0.065029 O\n0.363484 0.174398 0.565029 O\n0.189087 0.363484 0.434971 O\n0.810913 0.636516 0.565029 O\n0.920178 0.004238 0.966475 O\n0.079822 0.995762 0.033525 O\n0.084061 0.079822 0.966475 O\n0.079822 0.995762 0.466475 O\n0.915939 0.920178 0.033525 O\n0.920178 0.004238 0.533525 O\n0.995762 0.915939 0.966475 O\n0.915939 0.920178 0.466475 O\n0.004238 0.084061 0.033525 O\n0.084061 0.079822 0.533525 O\n0.004238 0.084061 0.466475 O\n0.995762 0.915939 0.533525 O\n0.541573 0.564722 0.925148 O\n0.458427 0.435278 0.074852 O\n0.023149 0.458427 0.925148 O\n0.458427 0.435278 0.425148 O\n0.976851 0.541573 0.074852 O\n0.541573 0.564722 0.574852 O\n0.435278 0.976851 0.925148 O\n0.976851 0.541573 0.425148 O\n0.564722 0.023149 0.074852 O\n0.023149 0.458427 0.574852 O\n0.564722 0.023149 0.425148 O\n0.435278 0.976851 0.574852 O\n0.926291 0.299017 0.750000 O\n0.073709 0.700983 0.250000 O\n0.372727 0.073709 0.750000 O\n0.627273 0.926291 0.250000 O\n0.700983 0.627273 0.750000 O\n0.299017 0.372727 0.250000 O\n",
"nsites": 90,
"nelements": 3,
"elements": [
"Ca",
"Al",
"O"
],
"chemical_system": "Al-Ca-O",
"density": 1.405880316852537,
"density_atomic": 0.04439898472308574,
"volume": 2027.0733792974215,
"volume_molar": 13.563690245531047,
"formula_full": "Ca6 Al12 O72",
"formula_reduced": "CaAl2O12",
"formula_anonymous": "AB2C12",
"energy": -497.61466472,
"energy_per_atom": -5.5290518302222225,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:27.572000Z",
"spacegroup": 176
},
{
"id": "mp-760813",
"created_at": "2022-09-04T14:48:07.372016Z",
"structure_string": "Li4 Mn5 Co1 P6 O24\n1.0\n8.533432 0.000000 0.000000\n3.908373 7.590911 0.000000\n3.863562 2.363069 7.331497\nLi Mn Co P O\n4 5 1 6 24\ndirect\n0.647176 0.850320 0.247834 Li\n0.339704 0.158126 0.758278 Li\n0.150912 0.753101 0.348514 Li\n0.763319 0.346418 0.148102 Li\n0.012151 0.995302 0.991491 Mn\n0.642908 0.649093 0.646511 Mn\n0.502765 0.488340 0.507013 Mn\n0.850133 0.856833 0.853434 Mn\n0.346095 0.342510 0.342625 Mn\n0.150923 0.150616 0.152049 Co\n0.558525 0.251862 0.935653 P\n0.248396 0.940478 0.563250 P\n0.943379 0.556133 0.249412 P\n0.036488 0.462252 0.751541 P\n0.750147 0.043361 0.444156 P\n0.455692 0.753092 0.056013 P\n0.306594 0.095918 0.543251 O\n0.093327 0.526477 0.319819 O\n0.538725 0.306346 0.092554 O\n0.748127 0.084408 0.924874 O\n0.397500 0.195956 0.965745 O\n0.581110 0.406038 0.748074 O\n0.093696 0.916301 0.750044 O\n0.415455 0.750726 0.572358 O\n0.990041 0.613988 0.828815 O\n0.744238 0.578367 0.392605 O\n0.052745 0.267469 0.902292 O\n0.810477 0.991813 0.605997 O\n0.195747 0.970084 0.400585 O\n0.920878 0.754236 0.104170 O\n0.232981 0.440470 0.606503 O\n0.980084 0.400421 0.181989 O\n0.597324 0.239654 0.427721 O\n0.907014 0.066948 0.254698 O\n0.426802 0.601024 0.247061 O\n0.606633 0.816860 0.039122 O\n0.261272 0.910326 0.067261 O\n0.506955 0.691212 0.894771 O\n0.885794 0.506855 0.673207 O\n0.684769 0.893267 0.460610 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-Mn-O-P",
"density": 3.2560348433037873,
"density_atomic": 0.08422668314864795,
"volume": 474.90888284661247,
"volume_molar": 7.149920351691624,
"formula_full": "Li4 Mn5 Co1 P6 O24",
"formula_reduced": "Li4Mn5Co(PO4)6",
"formula_anonymous": "AB4C5D6E24",
"energy": -310.50105611000004,
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"updated_at": "2021-11-28T01:38:27.579000Z",
"spacegroup": 1
},
{
"id": "mp-1200936",
"created_at": "2022-09-04T14:48:08.657089Z",
"structure_string": "Er2 Co2 H16 C12 N12 O8\n1.0\n3.653266 -6.370625 0.000000\n3.653266 6.370625 0.000000\n0.000000 0.000000 13.604927\nEr Co H C N O\n2 2 16 12 12 8\ndirect\n0.675332 0.324668 0.750000 Er\n0.324668 0.675332 0.250000 Er\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.448327 0.871277 0.808565 H\n0.871277 0.448327 0.191435 H\n0.448327 0.871277 0.691435 H\n0.871277 0.448327 0.308565 H\n0.551673 0.128723 0.191435 H\n0.128723 0.551673 0.808565 H\n0.551673 0.128723 0.308565 H\n0.128723 0.551673 0.691435 H\n0.313014 0.686986 0.963055 H\n0.686986 0.313014 0.036945 H\n0.313014 0.686986 0.536945 H\n0.686986 0.313014 0.463055 H\n0.415980 0.584020 0.898651 H\n0.584020 0.415980 0.101349 H\n0.415980 0.584020 0.601349 H\n0.584020 0.415980 0.398651 H\n0.868222 0.131778 0.939149 C\n0.131778 0.868222 0.060851 C\n0.868222 0.131778 0.560851 C\n0.131778 0.868222 0.439149 C\n0.228636 0.135611 0.913135 C\n0.135611 0.228636 0.086865 C\n0.228636 0.135611 0.586865 C\n0.135611 0.228636 0.413135 C\n0.771364 0.864389 0.086865 C\n0.864389 0.771364 0.913135 C\n0.771364 0.864389 0.413135 C\n0.864389 0.771364 0.586865 C\n0.786623 0.213377 0.899005 N\n0.213377 0.786623 0.100995 N\n0.786623 0.213377 0.600995 N\n0.213377 0.786623 0.399005 N\n0.374438 0.219619 0.860554 N\n0.219619 0.374438 0.139446 N\n0.374438 0.219619 0.639446 N\n0.219619 0.374438 0.360554 N\n0.625562 0.780381 0.139446 N\n0.780381 0.625562 0.860554 N\n0.625562 0.780381 0.360554 N\n0.780381 0.625562 0.639446 N\n0.510093 0.961702 0.750000 O\n0.961702 0.510093 0.250000 O\n0.489907 0.038298 0.250000 O\n0.038298 0.489907 0.750000 O\n0.339269 0.660731 0.895348 O\n0.660731 0.339269 0.104652 O\n0.339269 0.660731 0.604652 O\n0.660731 0.339269 0.395348 O\n",
"nsites": 52,
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"elements": [
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"H",
"C",
"N",
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],
"chemical_system": "C-Co-Er-H-N-O",
"density": 2.382799234125843,
"density_atomic": 0.08211335473588426,
"volume": 633.2709236793067,
"volume_molar": 7.333935849253851,
"formula_full": "Er2 Co2 H16 C12 N12 O8",
"formula_reduced": "ErCoH8C6(N3O2)2",
"formula_anonymous": "ABC4D6E6F8",
"energy": -362.99887817,
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"energy_uncorrected": -349.89487817,
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"updated_at": "2021-11-28T01:38:27.579000Z",
"spacegroup": 63
},
{
"id": "mp-753940",
"created_at": "2022-09-04T14:48:05.406222Z",
"structure_string": "K1 Li1 Mn1 S2\n1.0\n-2.031336 2.031336 6.645543\n2.031336 -2.031336 6.645543\n2.031336 2.031336 -6.645543\nK Li Mn S\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Mn\n0.649377 0.649377 0.000000 S\n0.350623 0.350623 0.000000 S\n",
"nsites": 5,
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"elements": [
"K",
"Li",
"Mn",
"S"
],
"chemical_system": "K-Li-Mn-S",
"density": 2.499548090785788,
"density_atomic": 0.04558437555974006,
"volume": 109.686705995288,
"volume_molar": 13.210975660087206,
"formula_full": "K1 Li1 Mn1 S2",
"formula_reduced": "KLiMnS2",
"formula_anonymous": "ABCD2",
"energy": -26.632077440000003,
"energy_per_atom": -5.326415488,
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"updated_at": "2021-11-28T01:38:27.586000Z",
"spacegroup": 119
},
{
"id": "mp-1213577",
"created_at": "2022-09-04T14:48:09.172457Z",
"structure_string": "Dy6 Co16 Sn8\n1.0\n0.000000 0.000000 -7.542309\n-4.408551 -7.635835 0.000000\n-4.408551 7.635835 0.000000\nDy Co Sn\n6 16 8\ndirect\n0.785479 0.475064 0.950129 Dy\n0.785479 0.475064 0.524936 Dy\n0.285479 0.524936 0.049871 Dy\n0.785479 0.049871 0.524936 Dy\n0.285479 0.524936 0.475064 Dy\n0.285479 0.950129 0.475064 Dy\n0.625622 0.666667 0.333333 Co\n0.125622 0.333333 0.666667 Co\n0.756056 0.098400 0.196801 Co\n0.756056 0.098400 0.901600 Co\n0.256056 0.901600 0.803199 Co\n0.756056 0.803199 0.901600 Co\n0.256056 0.901600 0.098400 Co\n0.256056 0.196801 0.098400 Co\n0.940127 0.839597 0.679193 Co\n0.940127 0.839597 0.160403 Co\n0.440127 0.160403 0.320807 Co\n0.940127 0.320807 0.160403 Co\n0.440127 0.160403 0.839597 Co\n0.440127 0.679193 0.839597 Co\n0.999488 0.000000 0.000000 Co\n0.499488 0.000000 0.000000 Co\n0.976091 0.666667 0.333333 Sn\n0.476091 0.333333 0.666667 Sn\n0.572970 0.829487 0.658975 Sn\n0.572970 0.829487 0.170513 Sn\n0.072970 0.170513 0.341025 Sn\n0.572970 0.341025 0.170513 Sn\n0.072970 0.170513 0.829487 Sn\n0.072970 0.658975 0.829487 Sn\n",
"nsites": 30,
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"elements": [
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],
"chemical_system": "Co-Dy-Sn",
"density": 9.377404113243045,
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"volume": 507.79301340462166,
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"formula_full": "Dy6 Co16 Sn8",
"formula_reduced": "Dy3(Co2Sn)4",
"formula_anonymous": "A3B4C8",
"energy": -182.4794408,
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"updated_at": "2021-11-28T01:38:27.587000Z",
"spacegroup": 186
},
{
"id": "mp-1025001",
"created_at": "2022-09-04T14:48:09.656406Z",
"structure_string": "Er1 Ni4 Au1\n1.0\n0.000000 3.472655 3.472655\n3.472655 0.000000 3.472655\n3.472655 3.472655 0.000000\nEr Ni Au\n1 4 1\ndirect\n0.250000 0.250000 0.250000 Er\n0.625611 0.625611 0.625611 Ni\n0.625611 0.625611 0.123168 Ni\n0.625611 0.123168 0.625611 Ni\n0.123168 0.625611 0.625611 Ni\n0.000000 0.000000 0.000000 Au\n",
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],
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