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{
"id": "mp-755899",
"created_at": "2022-09-04T14:41:16.960458Z",
"structure_string": "Li4 Mn2 Ni4 O12\n1.0\n2.567222 -4.203961 0.000000\n2.567222 4.203961 0.000000\n0.000000 0.000000 9.997034\nLi Mn Ni O\n4 2 4 12\ndirect\n0.632303 0.132303 0.750000 Li\n0.867697 0.367697 0.250000 Li\n0.132303 0.632303 0.750000 Li\n0.367697 0.867697 0.250000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.835014 0.164986 0.500000 Ni\n0.664986 0.335014 0.000000 Ni\n0.335014 0.664986 0.000000 Ni\n0.164986 0.835014 0.500000 Ni\n0.690501 0.031248 0.107928 O\n0.309499 0.968752 0.892072 O\n0.531248 0.190501 0.392072 O\n0.809499 0.468752 0.607928 O\n0.169028 0.169028 0.595301 O\n0.330972 0.330972 0.095301 O\n0.669028 0.669028 0.904699 O\n0.968752 0.309499 0.892072 O\n0.830972 0.830972 0.404699 O\n0.190501 0.531248 0.392072 O\n0.468752 0.809499 0.607928 O\n0.031248 0.690501 0.107928 O\n",
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{
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"structure_string": "Hf2 Mg12 Nb2\n1.0\n4.963380 0.000000 0.000000\n0.000000 6.181319 0.000000\n0.000000 0.000000 11.269551\nHf Mg Nb\n2 12 2\ndirect\n0.500000 0.500000 0.195894 Hf\n0.500000 0.000000 0.695894 Hf\n0.000000 0.745044 0.074163 Mg\n0.000000 0.254956 0.074163 Mg\n0.000000 0.000000 0.328964 Mg\n0.500000 0.258369 0.425985 Mg\n0.500000 0.741631 0.425985 Mg\n0.500000 0.000000 0.170603 Mg\n0.000000 0.245044 0.574163 Mg\n0.000000 0.754956 0.574163 Mg\n0.000000 0.500000 0.828964 Mg\n0.500000 0.758369 0.925985 Mg\n0.500000 0.241631 0.925985 Mg\n0.500000 0.500000 0.670603 Mg\n0.000000 0.500000 0.304244 Nb\n0.000000 0.000000 0.804244 Nb\n",
"nsites": 16,
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"volume": 345.75247413138027,
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"formula_full": "Hf2 Mg12 Nb2",
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"updated_at": "2021-11-28T01:35:18.982000Z",
"spacegroup": 38
},
{
"id": "mp-795772",
"created_at": "2022-09-04T14:41:17.753626Z",
"structure_string": "Rb10 Co4 O8\n1.0\n7.061377 0.000000 0.000000\n-2.949610 -8.844277 0.000000\n0.056163 4.803350 -8.456350\nRb Co O\n10 4 8\ndirect\n0.096690 0.388196 0.221681 Rb\n0.903310 0.611804 0.778319 Rb\n0.097787 0.993334 0.222245 Rb\n0.902213 0.006666 0.777755 Rb\n0.270097 0.098140 0.975642 Rb\n0.729903 0.901860 0.024358 Rb\n0.618853 0.629375 0.363396 Rb\n0.381147 0.370625 0.636604 Rb\n0.378252 0.933957 0.615993 Rb\n0.621748 0.066043 0.384007 Rb\n0.400016 0.634685 0.973949 Co\n0.599984 0.365315 0.026051 Co\n0.015395 0.636433 0.577486 Co\n0.984605 0.363567 0.422514 Co\n0.310816 0.823052 0.954690 O\n0.689184 0.176948 0.045310 O\n0.770946 0.165889 0.520901 O\n0.229054 0.834111 0.479099 O\n0.682489 0.546311 0.047373 O\n0.317511 0.453689 0.952627 O\n0.189211 0.573717 0.314455 O\n0.810789 0.426283 0.685545 O\n",
"nsites": 22,
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"volume": 528.1225170167779,
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"formula_full": "Rb10 Co4 O8",
"formula_reduced": "Rb5(CoO2)2",
"formula_anonymous": "A2B4C5",
"energy": -37.87305423,
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"spacegroup": 2
},
{
"id": "mp-1185047",
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"structure_string": "K1 Mg3\n1.0\n-2.651040 2.651040 4.248746\n2.651040 -2.651040 4.248746\n2.651040 2.651040 -4.248746\nK Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.250000 0.750000 0.500000 Mg\n",
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"elements": [
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"density": 1.5572752031874177,
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"volume": 119.4409698735827,
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"formula_full": "K1 Mg3",
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"updated_at": "2021-11-28T01:35:16.632000Z",
"spacegroup": 139
},
{
"id": "mp-1232288",
"created_at": "2022-09-04T14:41:17.770736Z",
"structure_string": "Pm2 Mg2 S6\n1.0\n5.735702 3.970214 0.000000\n-5.735702 3.970214 0.000000\n0.000000 3.225843 5.994420\nPm Mg S\n2 2 6\ndirect\n0.785404 0.785404 0.258812 Pm\n0.214596 0.214596 0.741188 Pm\n0.339613 0.660387 0.000000 Mg\n0.660387 0.339613 0.000000 Mg\n0.233604 0.925246 0.147433 S\n0.766396 0.074754 0.852567 S\n0.074754 0.766396 0.852567 S\n0.925246 0.233604 0.147433 S\n0.573007 0.573007 0.718901 S\n0.426993 0.426993 0.281099 S\n",
"nsites": 10,
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"elements": [
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"S"
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"chemical_system": "Mg-Pm-S",
"density": 3.229728073255958,
"density_atomic": 0.036628770396219264,
"volume": 273.0094374402526,
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"formula_full": "Pm2 Mg2 S6",
"formula_reduced": "PmMgS3",
"formula_anonymous": "ABC3",
"energy": -52.9014272,
"energy_per_atom": -5.29014272,
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"spacegroup": 12
},
{
"id": "mp-1096068",
"created_at": "2022-09-04T14:41:17.774100Z",
"structure_string": "Sc1 Zn1 Hg2\n1.0\n-5.591471 6.034579 8.616294\n5.591471 -6.034579 8.616294\n5.591471 6.034579 -8.616294\nSc Zn Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.500000 0.500000 Zn\n0.000000 0.256556 0.256556 Hg\n0.000000 0.743444 0.743444 Hg\n",
"nsites": 4,
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"density": 0.7304311945441582,
"density_atomic": 0.0034395880927538046,
"volume": 1162.9299474628424,
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"formula_full": "Sc1 Zn1 Hg2",
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"formula_anonymous": "ABC2",
"energy": -3.69335982,
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},
{
"id": "mp-1222987",
"created_at": "2022-09-04T14:41:17.775481Z",
"structure_string": "La1 Ni5 H6\n1.0\n2.650680 -4.591113 0.000000\n2.650680 4.591113 0.000000\n0.000000 0.000000 4.201294\nLa Ni H\n1 5 6\ndirect\n0.666667 0.333333 0.896149 La\n0.646460 0.823230 0.499486 Ni\n0.176770 0.823230 0.499486 Ni\n0.176770 0.353540 0.499486 Ni\n0.000000 0.000000 0.049444 Ni\n0.333333 0.666667 0.016263 Ni\n0.674789 0.837395 0.886943 H\n0.162605 0.837395 0.886943 H\n0.162605 0.325211 0.886943 H\n0.312623 0.156312 0.361532 H\n0.843688 0.156312 0.361532 H\n0.843688 0.687377 0.361532 H\n",
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"elements": [
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],
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"density": 7.119528146518337,
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"volume": 102.2558946682569,
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"formula_full": "La1 Ni5 H6",
"formula_reduced": "LaNi5H6",
"formula_anonymous": "AB5C6",
"energy": -57.91221535999999,
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{
"id": "mp-1095994",
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"structure_string": "Sc1 Sn1 Ir2\n1.0\n-4.716203 5.530957 7.766956\n4.716203 -5.530957 7.766956\n4.716203 5.530957 -7.766956\nSc Sn Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.500000 0.500000 Sn\n0.000000 0.235082 0.235082 Ir\n0.000000 0.764918 0.764918 Ir\n",
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"formula_full": "Sc1 Sn1 Ir2",
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{
"id": "mp-777860",
"created_at": "2022-09-04T14:41:16.349155Z",
"structure_string": "Li6 Fe3 F18\n1.0\n4.366237 7.396105 0.000000\n-4.366237 7.396105 0.000000\n0.000000 0.049835 4.692910\nLi Fe F\n6 3 18\ndirect\n0.635361 0.994568 0.971753 Li\n0.309093 0.994213 0.512192 Li\n0.005432 0.364639 0.028247 Li\n0.697931 0.302069 0.500000 Li\n0.005787 0.690907 0.487808 Li\n0.357578 0.642422 0.000000 Li\n0.333607 0.332992 0.511990 Fe\n0.997604 0.002396 0.000000 Fe\n0.667008 0.666393 0.488010 Fe\n0.785922 0.100584 0.777102 F\n0.538066 0.227876 0.289307 F\n0.423537 0.117941 0.736381 F\n0.451478 0.421123 0.736079 F\n0.091865 0.111463 0.778952 F\n0.225216 0.232392 0.291904 F\n0.899416 0.214078 0.222898 F\n0.130763 0.444665 0.734937 F\n0.235525 0.546206 0.284555 F\n0.772124 0.461934 0.710693 F\n0.882059 0.576463 0.263619 F\n0.104395 0.793816 0.776186 F\n0.578877 0.548522 0.263921 F\n0.767608 0.774784 0.708096 F\n0.888537 0.908135 0.221048 F\n0.453794 0.764475 0.715445 F\n0.555335 0.869237 0.265063 F\n0.206184 0.895605 0.223814 F\n",
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"formula_full": "Li6 Fe3 F18",
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{
"id": "mp-998759",
"created_at": "2022-09-04T14:41:15.270284Z",
"structure_string": "Tl8 Cd8 F24\n1.0\n6.308393 0.000000 0.000000\n0.000000 8.877904 0.000000\n0.000000 0.000000 12.766733\nTl Cd F\n8 8 24\ndirect\n0.254262 0.000000 0.878880 Tl\n0.754262 0.000000 0.621120 Tl\n0.745738 0.000000 0.121120 Tl\n0.245738 0.000000 0.378880 Tl\n0.251732 0.500000 0.872039 Tl\n0.751732 0.500000 0.627961 Tl\n0.748268 0.500000 0.127961 Tl\n0.248268 0.500000 0.372039 Tl\n0.745277 0.250328 0.874976 Cd\n0.245277 0.749672 0.625024 Cd\n0.254723 0.250328 0.125024 Cd\n0.754723 0.749672 0.374976 Cd\n0.254723 0.749672 0.125024 Cd\n0.754723 0.250328 0.374976 Cd\n0.745277 0.749672 0.874976 Cd\n0.245277 0.250328 0.625024 Cd\n0.738939 0.000000 0.840887 F\n0.238939 0.000000 0.659113 F\n0.261061 0.000000 0.159113 F\n0.761061 0.000000 0.340887 F\n0.717929 0.500000 0.907677 F\n0.217929 0.500000 0.592323 F\n0.282071 0.500000 0.092323 F\n0.782071 0.500000 0.407677 F\n0.979093 0.287983 0.744528 F\n0.479093 0.712017 0.755472 F\n0.020907 0.287983 0.255472 F\n0.520907 0.712017 0.244528 F\n0.020907 0.712017 0.255472 F\n0.520907 0.287983 0.244528 F\n0.979093 0.712017 0.744528 F\n0.479093 0.287983 0.755472 F\n0.000000 0.204549 0.500000 F\n0.500000 0.795451 0.000000 F\n0.000000 0.795451 0.500000 F\n0.500000 0.204549 0.000000 F\n0.000000 0.218964 0.000000 F\n0.500000 0.781036 0.500000 F\n0.000000 0.781036 0.000000 F\n0.500000 0.218964 0.500000 F\n",
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{
"id": "mp-35152",
"created_at": "2022-09-04T14:41:17.705916Z",
"structure_string": "Sr2 H5 Rh1\n1.0\n-2.679101 2.679101 3.913618\n2.679101 -2.679101 3.913618\n2.679101 2.679101 -3.913618\nSr H Rh\n2 5 1\ndirect\n0.748746 0.248746 0.500000 Sr\n0.248746 0.748746 0.500000 Sr\n0.772174 0.217568 0.000000 H\n0.217568 0.217568 0.445394 H\n0.772174 0.772174 0.554606 H\n0.217568 0.772174 0.000000 H\n0.237952 0.237952 0.000000 H\n0.008070 0.008070 0.000000 Rh\n",
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{
"id": "mp-762624",
"created_at": "2022-09-04T14:41:19.207989Z",
"structure_string": "Li2 Mn1 Ni2 O6\n1.0\n1.462915 6.372364 0.000000\n-1.462915 6.372364 0.000000\n0.000000 1.621592 5.696290\nLi Mn Ni O\n2 1 2 6\ndirect\n0.663916 0.014753 0.810927 Li\n0.985247 0.336084 0.189073 Li\n0.349868 0.650132 0.000000 Mn\n0.659691 0.008830 0.335320 Ni\n0.991170 0.340309 0.664680 Ni\n0.527030 0.786303 0.911076 O\n0.841077 0.143279 0.219756 O\n0.108761 0.530699 0.572949 O\n0.856721 0.158923 0.780244 O\n0.213697 0.472970 0.088924 O\n0.469301 0.891239 0.427051 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 4.412343810898728,
"density_atomic": 0.10357404314015789,
"volume": 106.20421552062655,
"volume_molar": 5.81433395609627,
"formula_full": "Li2 Mn1 Ni2 O6",
"formula_reduced": "Li2Mn(NiO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -71.76669074,
"energy_per_atom": -6.524244612727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.89469074,
"band_gap": 0.5479000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0000667,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.766000Z",
"spacegroup": 5
}
]
}