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{
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"results": [
{
"id": "mp-753182",
"created_at": "2022-09-04T14:47:46.283531Z",
"structure_string": "Li3 V3 Fe2 O10\n1.0\n5.134962 0.000000 0.000000\n1.032607 5.117154 0.000000\n2.440033 2.012581 7.308348\nLi V Fe O\n3 3 2 10\ndirect\n0.188814 0.482259 0.592645 Li\n0.500000 0.000000 0.500000 Li\n0.811186 0.517741 0.407355 Li\n0.000000 0.500000 0.000000 V\n0.312682 0.996664 0.886942 V\n0.687318 0.003336 0.113058 V\n0.100683 0.003739 0.311958 Fe\n0.899317 0.996261 0.688042 Fe\n0.041793 0.782807 0.132077 O\n0.332334 0.211960 0.051747 O\n0.116182 0.224165 0.471002 O\n0.214822 0.747442 0.778113 O\n0.484297 0.806471 0.321459 O\n0.515703 0.193529 0.678541 O\n0.785178 0.252558 0.221887 O\n0.883818 0.775835 0.528998 O\n0.667666 0.788040 0.948253 O\n0.958207 0.217193 0.867923 O\n",
"nsites": 18,
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"elements": [
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],
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"formula_full": "Li3 V3 Fe2 O10",
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"updated_at": "2021-11-28T01:38:19.068000Z",
"spacegroup": 2
},
{
"id": "mp-753126",
"created_at": "2022-09-04T14:48:07.427967Z",
"structure_string": "Li3 Fe3 Sn2 O10\n1.0\n5.215003 0.000000 0.000000\n1.180312 5.218787 0.000000\n2.124611 1.761296 7.660356\nLi Fe Sn O\n3 3 2 10\ndirect\n0.529619 0.795363 0.386723 Li\n0.000000 0.500000 0.500000 Li\n0.470381 0.204637 0.613277 Li\n0.500000 0.000000 0.000000 Fe\n0.029899 0.688839 0.104039 Fe\n0.970101 0.311161 0.895961 Fe\n0.011618 0.879963 0.696623 Sn\n0.988382 0.120037 0.303377 Sn\n0.228868 0.955390 0.867509 O\n0.790361 0.678516 0.940242 O\n0.772225 0.895293 0.520259 O\n0.268339 0.802447 0.218988 O\n0.184033 0.505324 0.678623 O\n0.815967 0.494676 0.321377 O\n0.731661 0.197553 0.781012 O\n0.227775 0.104707 0.479741 O\n0.209639 0.321484 0.059758 O\n0.771132 0.044610 0.132491 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Sn",
"O"
],
"chemical_system": "Fe-Li-O-Sn",
"density": 4.66556901840473,
"density_atomic": 0.0863374897661006,
"volume": 208.4841712304159,
"volume_molar": 6.975116807675039,
"formula_full": "Li3 Fe3 Sn2 O10",
"formula_reduced": "Li3Fe3(SnO5)2",
"formula_anonymous": "A2B3C3D10",
"energy": -123.32936893,
"energy_per_atom": -6.851631607222222,
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"energy_uncorrected": -109.69136892999998,
"band_gap": 1.6923000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.9984414,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.745000Z",
"spacegroup": 2
},
{
"id": "mp-1399250",
"created_at": "2022-09-04T14:46:54.938440Z",
"structure_string": "Li3 Co2 Cu3 O10\n1.0\n5.028564 0.000000 0.000000\n-1.140476 5.140439 0.000000\n-1.251144 -2.742833 6.807056\nLi Co Cu O\n3 2 3 10\ndirect\n0.215490 0.507694 0.404507 Li\n0.500000 0.000000 0.500000 Li\n0.784510 0.492306 0.595493 Li\n0.111812 0.999603 0.693649 Co\n0.888188 0.000397 0.306351 Co\n0.000000 0.500000 0.000000 Cu\n0.697212 0.979430 0.903023 Cu\n0.302788 0.020570 0.096977 Cu\n0.051807 0.206400 0.834565 O\n0.318498 0.780537 0.953038 O\n0.109343 0.785311 0.545496 O\n0.211108 0.241992 0.227227 O\n0.445291 0.199817 0.657681 O\n0.554709 0.800183 0.342319 O\n0.788892 0.758008 0.772773 O\n0.890657 0.214689 0.454504 O\n0.681502 0.219463 0.046962 O\n0.948193 0.793600 0.165435 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Li",
"Co",
"Cu",
"O"
],
"chemical_system": "Co-Cu-Li-O",
"density": 4.617849587606987,
"density_atomic": 0.10229843502741126,
"volume": 175.95577092823396,
"volume_molar": 5.886835667023004,
"formula_full": "Li3 Co2 Cu3 O10",
"formula_reduced": "Li3Co2Cu3O10",
"formula_anonymous": "A2B3C3D10",
"energy": -67.48388409,
"energy_per_atom": -3.7491046716666667,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.461000Z",
"spacegroup": 2
},
{
"id": "mp-1177722",
"created_at": "2022-09-04T14:46:52.314005Z",
"structure_string": "Li6 Co4 Ni6 O20\n1.0\n2.873737 0.000000 0.000000\n0.000000 5.842402 0.000000\n0.000000 2.722043 20.499940\nLi Co Ni O\n6 4 6 20\ndirect\n0.000000 0.109943 0.305161 Li\n0.500000 0.899989 0.200157 Li\n0.000000 0.688446 0.096064 Li\n0.000000 0.311554 0.903936 Li\n0.500000 0.100011 0.799843 Li\n0.000000 0.890057 0.694839 Li\n0.500000 0.210154 0.596795 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.789846 0.403205 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.594913 0.302212 Ni\n0.500000 0.398757 0.200647 Ni\n0.000000 0.208267 0.098244 Ni\n0.000000 0.791733 0.901756 Ni\n0.500000 0.601243 0.799353 Ni\n0.000000 0.405087 0.697788 Ni\n0.500000 0.170619 0.689521 O\n0.000000 0.993606 0.595543 O\n0.000000 0.413858 0.600268 O\n0.500000 0.213104 0.505958 O\n0.500000 0.786896 0.494042 O\n0.000000 0.006394 0.404457 O\n0.000000 0.586142 0.399732 O\n0.500000 0.368051 0.291636 O\n0.500000 0.829381 0.310479 O\n0.000000 0.166638 0.200101 O\n0.000000 0.632557 0.201095 O\n0.500000 0.973240 0.092057 O\n0.500000 0.431494 0.109287 O\n0.000000 0.212634 0.999479 O\n0.000000 0.787366 0.000521 O\n0.500000 0.026760 0.907943 O\n0.500000 0.568506 0.890713 O\n0.000000 0.367443 0.798905 O\n0.000000 0.833362 0.799899 O\n0.500000 0.631949 0.708364 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.581054435245344,
"density_atomic": 0.10459512778990973,
"volume": 344.1842919520092,
"volume_molar": 5.75757292643315,
"formula_full": "Li6 Co4 Ni6 O20",
"formula_reduced": "Li3Co2Ni3O10",
"formula_anonymous": "A2B3C3D10",
"energy": -221.52372277,
"energy_per_atom": -6.1534367436111115,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.260000Z",
"spacegroup": 10
},
{
"id": "mp-753638",
"created_at": "2022-09-04T14:47:12.903353Z",
"structure_string": "Li3 Nb2 Fe3 O10\n1.0\n5.260567 0.000000 0.000000\n-1.090181 5.247671 0.000000\n-2.518788 -2.020632 7.391669\nLi Nb Fe O\n3 2 3 10\ndirect\n0.875683 0.318233 0.416799 Li\n0.330507 0.398849 0.763183 Li\n0.671581 0.612818 0.216545 Li\n0.735361 0.054480 0.688239 Nb\n0.256717 0.914330 0.311295 Nb\n0.500748 0.002023 0.000385 Fe\n0.904956 0.663568 0.881799 Fe\n0.107717 0.316574 0.104411 Fe\n0.926745 0.396273 0.675639 O\n0.480700 0.212277 0.226537 O\n0.341280 0.121977 0.549908 O\n0.687085 0.304920 0.921709 O\n0.904863 0.961972 0.158078 O\n0.101950 0.041590 0.860882 O\n0.310626 0.689223 0.073774 O\n0.660773 0.864913 0.447385 O\n0.543830 0.781619 0.787984 O\n0.067706 0.570344 0.313690 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Li",
"Nb",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Nb-O",
"density": 4.346930176071718,
"density_atomic": 0.08821264384014314,
"volume": 204.05238088792774,
"volume_molar": 6.8268453340013036,
"formula_full": "Li3 Nb2 Fe3 O10",
"formula_reduced": "Li3Nb2Fe3O10",
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"energy": -142.68167224,
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"updated_at": "2021-11-28T01:37:57.910000Z",
"spacegroup": 1
},
{
"id": "mp-1202207",
"created_at": "2022-09-04T14:47:25.425211Z",
"structure_string": "Ca6 Si6 H4 O20\n1.0\n-0.042083 0.006813 6.897380\n7.023825 -0.008417 -0.638547\n-1.241746 8.980320 -3.050541\nCa Si H O\n6 6 4 20\ndirect\n0.822601 0.719530 0.655957 Ca\n0.177399 0.280470 0.344043 Ca\n0.753819 0.904734 0.319073 Ca\n0.246181 0.095266 0.680927 Ca\n0.731257 0.155753 0.990918 Ca\n0.268743 0.844247 0.009082 Ca\n0.723444 0.699229 0.949854 Si\n0.276556 0.300771 0.050146 Si\n0.672325 0.373347 0.339950 Si\n0.327675 0.626653 0.660050 Si\n0.733392 0.196652 0.626011 Si\n0.266608 0.803348 0.373989 Si\n0.095353 0.468187 0.881545 H\n0.904647 0.531813 0.118455 H\n0.026266 0.398749 0.654886 H\n0.973734 0.601251 0.345114 H\n0.914812 0.805639 0.911641 O\n0.085188 0.194361 0.088359 O\n0.778554 0.501397 0.028249 O\n0.221446 0.498603 0.971751 O\n0.635718 0.845409 0.050596 O\n0.364282 0.154591 0.949404 O\n0.553629 0.613439 0.783718 O\n0.446371 0.386561 0.216282 O\n0.804597 0.230512 0.275345 O\n0.195403 0.769488 0.724655 O\n0.793082 0.591291 0.405717 O\n0.206918 0.408709 0.594283 O\n0.591798 0.276954 0.470187 O\n0.408202 0.723046 0.529813 O\n0.915028 0.390859 0.707252 O\n0.084972 0.609141 0.292748 O\n0.600492 0.145577 0.730918 O\n0.399508 0.854423 0.269082 O\n0.851645 0.022666 0.581236 O\n0.148355 0.977334 0.418764 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"Si",
"H",
"O"
],
"chemical_system": "Ca-H-O-Si",
"density": 2.798766881633907,
"density_atomic": 0.0827781477842135,
"volume": 434.8973849215011,
"volume_molar": 7.2750368559810585,
"formula_full": "Ca6 Si6 H4 O20",
"formula_reduced": "Ca3Si3(HO5)2",
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"energy": -267.90396775,
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"updated_at": "2021-11-28T01:38:10.868000Z",
"spacegroup": 2
},
{
"id": "mp-753035",
"created_at": "2022-09-04T14:40:14.865196Z",
"structure_string": "Li6 Ti4 Mn6 O20\n1.0\n5.237975 0.126430 0.208317\n-1.894789 9.977530 -0.494724\n-1.289827 -3.022013 7.428680\nLi Ti Mn O\n6 4 6 20\ndirect\n0.500006 0.250010 0.500012 Li\n0.499999 0.750011 0.500004 Li\n0.231595 0.454293 0.399946 Li\n0.231564 0.954289 0.399879 Li\n0.768425 0.045753 0.600114 Li\n0.768431 0.545740 0.600070 Li\n0.120366 0.356267 0.682814 Ti\n0.120386 0.856313 0.682833 Ti\n0.879623 0.143715 0.317144 Ti\n0.879577 0.643741 0.317180 Ti\n0.000230 0.749915 0.000016 Mn\n0.687694 0.942699 0.895081 Mn\n0.312281 0.557233 0.104922 Mn\n0.999905 0.249997 0.000036 Mn\n0.687626 0.442765 0.895057 Mn\n0.312422 0.057245 0.104948 Mn\n0.004675 0.041679 0.846850 O\n0.004739 0.541667 0.846838 O\n0.995236 0.458322 0.153160 O\n0.995326 0.958296 0.153114 O\n0.340141 0.366617 0.927992 O\n0.340194 0.866587 0.927964 O\n0.659806 0.133387 0.071990 O\n0.659800 0.633397 0.072012 O\n0.119665 0.156964 0.524731 O\n0.119724 0.656994 0.524728 O\n0.880252 0.343026 0.475268 O\n0.880290 0.843052 0.475249 O\n0.188709 0.235415 0.214480 O\n0.188836 0.735431 0.214513 O\n0.811199 0.264585 0.785546 O\n0.811345 0.764552 0.785553 O\n0.432337 0.436400 0.647358 O\n0.432367 0.936404 0.647380 O\n0.567590 0.063616 0.352585 O\n0.567636 0.563620 0.352633 O\n",
"nsites": 36,
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"elements": [
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"Mn",
"O"
],
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"density": 3.7960439249831928,
"density_atomic": 0.09323019938927678,
"volume": 386.140974017274,
"volume_molar": 6.4594313853764636,
"formula_full": "Li6 Ti4 Mn6 O20",
"formula_reduced": "Li3Ti2Mn3O10",
"formula_anonymous": "A2B3C3D10",
"energy": -289.84078543,
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"updated_at": "2021-11-28T01:34:46.505000Z",
"spacegroup": 2
},
{
"id": "mp-752510",
"created_at": "2022-09-04T14:43:21.702122Z",
"structure_string": "Li6 Ti4 V6 O20\n1.0\n-1.028095 5.040319 -0.127536\n-6.537846 -2.947040 7.213009\n2.863206 1.905968 7.330895\nLi Ti V O\n6 4 6 20\ndirect\n0.999968 0.000002 0.500001 Li\n0.499966 0.500003 0.000010 Li\n0.604476 0.088959 0.306925 Li\n0.104040 0.589099 0.806818 Li\n0.395463 0.911036 0.693077 Li\n0.895896 0.410901 0.193230 Li\n0.312675 0.286719 0.400979 Ti\n0.811656 0.786874 0.900327 Ti\n0.687323 0.713279 0.599038 Ti\n0.188298 0.213129 0.099664 Ti\n0.999970 0.499963 0.499998 V\n0.069041 0.105323 0.793648 V\n0.930915 0.894694 0.206345 V\n0.500075 0.999900 0.000031 V\n0.569238 0.605426 0.293087 V\n0.430883 0.394587 0.706896 V\n0.632459 0.407798 0.448175 O\n0.132381 0.908022 0.947852 O\n0.367640 0.592232 0.551822 O\n0.867566 0.091985 0.052159 O\n0.993107 0.209774 0.314600 O\n0.492623 0.709990 0.814214 O\n0.006867 0.790245 0.685410 O\n0.507357 0.290013 0.185785 O\n0.095928 0.310436 0.629580 O\n0.595460 0.810424 0.129259 O\n0.904187 0.689608 0.370377 O\n0.404500 0.189558 0.870765 O\n0.271852 0.012268 0.216286 O\n0.771954 0.512471 0.715975 O\n0.728092 0.987733 0.783735 O\n0.228146 0.487554 0.283976 O\n0.299708 0.104150 0.561967 O\n0.799386 0.604332 0.061705 O\n0.700259 0.895854 0.438024 O\n0.200646 0.395657 0.938263 O\n",
"nsites": 36,
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"V",
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],
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"volume": 382.52656228859826,
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"formula_full": "Li6 Ti4 V6 O20",
"formula_reduced": "Li3Ti2V3O10",
"formula_anonymous": "A2B3C3D10",
"energy": -297.36963196,
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"updated_at": "2021-11-28T01:36:19.112000Z",
"spacegroup": 2
},
{
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