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{
"id": "mp-1247540",
"created_at": "2022-09-04T14:46:37.524472Z",
"structure_string": "Cr2 Co2 N4\n1.0\n2.755165 0.000000 0.000000\n-1.377583 2.385884 0.000000\n0.000000 0.000000 9.879506\nCr Co N\n2 2 4\ndirect\n0.333376 0.666752 0.250000 Cr\n0.666624 0.333248 0.750000 Cr\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.666693 0.333386 0.126143 N\n0.333307 0.666614 0.873857 N\n0.333307 0.666614 0.626143 N\n0.666693 0.333386 0.373857 N\n",
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{
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"structure_string": "Mg2 Ni2 P2 O10\n1.0\n4.136146 3.260161 0.000000\n-4.136146 3.260161 0.000000\n0.000000 2.684965 6.245806\nMg Ni P O\n2 2 2 10\ndirect\n0.335885 0.678865 0.233215 Mg\n0.678865 0.335885 0.733215 Mg\n0.998472 0.001438 0.494017 Ni\n0.001438 0.998472 0.994017 Ni\n0.665023 0.334053 0.244957 P\n0.334052 0.665023 0.744957 P\n0.658379 0.111120 0.129864 O\n0.879035 0.341311 0.366195 O\n0.341311 0.879035 0.866195 O\n0.111120 0.658379 0.629864 O\n0.616495 0.715724 0.585546 O\n0.280771 0.375269 0.905956 O\n0.375269 0.280771 0.405956 O\n0.715724 0.616495 0.085546 O\n0.909333 0.091976 0.747866 O\n0.091976 0.909333 0.247866 O\n",
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"formula_full": "Mg2 Ni2 P2 O10",
"formula_reduced": "MgNiPO5",
"formula_anonymous": "ABCD5",
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"updated_at": "2021-11-28T01:37:44.341000Z",
"spacegroup": 9
},
{
"id": "mp-1272244",
"created_at": "2022-09-04T14:46:37.646295Z",
"structure_string": "Li3 Fe2 O6\n1.0\n5.115377 -0.016285 -0.046321\n-2.539022 -4.342749 0.060597\n-0.827192 1.512638 -4.768970\nLi Fe O\n3 2 6\ndirect\n0.021877 0.499099 0.011908 Li\n0.645749 0.847177 0.000631 Li\n0.352318 0.154201 0.991893 Li\n0.169937 0.340525 0.499834 Fe\n0.832639 0.671529 0.499099 Fe\n0.798432 0.296669 0.269530 O\n0.213687 0.699785 0.742096 O\n0.397792 0.530875 0.265603 O\n0.964340 0.084883 0.729451 O\n0.567978 0.452586 0.722288 O\n0.035251 0.922672 0.267667 O\n",
"nsites": 11,
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"elements": [
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"Fe",
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],
"chemical_system": "Fe-Li-O",
"density": 3.5791947162461293,
"density_atomic": 0.10375877681944073,
"volume": 106.01512794567743,
"volume_molar": 5.803982028893447,
"formula_full": "Li3 Fe2 O6",
"formula_reduced": "Li3(FeO3)2",
"formula_anonymous": "A2B3C6",
"energy": -70.66700398,
"energy_per_atom": -6.424273089090909,
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"updated_at": "2021-11-28T01:37:41.783000Z",
"spacegroup": 1
},
{
"id": "mp-867852",
"created_at": "2022-09-04T14:46:37.655854Z",
"structure_string": "Sm2 Ni1 Ir1\n1.0\n0.000000 3.469518 3.469518\n3.469518 0.000000 3.469518\n3.469518 3.469518 0.000000\nSm Ni Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750000 0.750000 Sm\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ir\n",
"nsites": 4,
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],
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"density": 10.96629333995456,
"density_atomic": 0.04788754363898661,
"volume": 83.52902855396171,
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"formula_full": "Sm2 Ni1 Ir1",
"formula_reduced": "Sm2NiIr",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "mp-754976",
"created_at": "2022-09-04T14:46:37.668238Z",
"structure_string": "Cs2 Be1 O2\n1.0\n-2.226775 2.226775 6.418291\n2.226775 -2.226775 6.418291\n2.226775 2.226775 -6.418291\nCs Be O\n2 1 2\ndirect\n0.346217 0.346217 0.000000 Cs\n0.653783 0.653783 0.000000 Cs\n0.000000 0.000000 0.000000 Be\n0.112433 0.112433 0.000000 O\n0.887567 0.887567 0.000000 O\n",
"nsites": 5,
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"elements": [
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],
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"density": 4.0022421695000086,
"density_atomic": 0.03927696625327565,
"volume": 127.30107431815732,
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"formula_full": "Cs2 Be1 O2",
"formula_reduced": "Cs2BeO2",
"formula_anonymous": "AB2C2",
"energy": -25.28207711,
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"total_magnetization": 7.7e-06,
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"updated_at": "2021-11-28T01:37:40.391000Z",
"spacegroup": 139
},
{
"id": "mp-1102475",
"created_at": "2022-09-04T14:46:37.365787Z",
"structure_string": "Ce4 Ni2 Ge6\n1.0\n0.000000 0.000000 4.170247\n8.312061 -0.022516 0.000000\n-4.175530 7.187198 0.000000\nCe Ni Ge\n4 2 6\ndirect\n0.500000 0.000030 0.000030 Ce\n0.500000 0.000046 0.501651 Ce\n0.500000 0.498303 0.498303 Ce\n0.500000 0.501651 0.000046 Ce\n0.000000 0.666372 0.333643 Ni\n0.000000 0.333643 0.666372 Ni\n0.000000 0.827673 0.173348 Ge\n0.000000 0.826045 0.654207 Ge\n0.000000 0.345834 0.172948 Ge\n0.000000 0.173348 0.827673 Ge\n0.000000 0.654207 0.826045 Ge\n0.000000 0.172948 0.345834 Ge\n",
"nsites": 12,
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"elements": [
"Ce",
"Ni",
"Ge"
],
"chemical_system": "Ce-Ge-Ni",
"density": 7.434771528837412,
"density_atomic": 0.04824309298118145,
"volume": 248.74027054361815,
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"formula_full": "Ce4 Ni2 Ge6",
"formula_reduced": "Ce2NiGe3",
"formula_anonymous": "AB2C3",
"energy": -71.56086531,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.311000Z",
"spacegroup": 191
},
{
"id": "mp-867684",
"created_at": "2022-09-04T14:46:37.380622Z",
"structure_string": "Li4 Ni4 P16 O48\n1.0\n13.150964 0.000000 0.000000\n0.000000 7.607283 0.000000\n0.000000 6.076744 9.517627\nLi Ni P O\n4 4 16 48\ndirect\n0.208784 0.696452 0.913514 Li\n0.708784 0.303548 0.586486 Li\n0.291216 0.696452 0.413514 Li\n0.791216 0.303548 0.086486 Li\n0.295797 0.102864 0.498124 Ni\n0.795797 0.897136 0.001876 Ni\n0.204203 0.102864 0.998124 Ni\n0.704203 0.897136 0.501876 Ni\n0.887637 0.644981 0.764083 P\n0.364935 0.177189 0.211493 P\n0.584948 0.069346 0.219974 P\n0.601447 0.488432 0.736336 P\n0.101447 0.511568 0.763664 P\n0.084948 0.930654 0.280026 P\n0.864935 0.822811 0.288507 P\n0.387637 0.355019 0.735917 P\n0.612363 0.644981 0.264083 P\n0.135065 0.177189 0.711493 P\n0.915052 0.069346 0.719974 P\n0.898553 0.488432 0.236336 P\n0.398553 0.511568 0.263664 P\n0.415052 0.930654 0.780026 P\n0.635065 0.822811 0.788507 P\n0.112363 0.355019 0.235917 P\n0.633739 0.583541 0.827275 O\n0.607103 0.083961 0.346419 O\n0.064031 0.170991 0.223972 O\n0.164771 0.696763 0.731700 O\n0.814604 0.734727 0.643692 O\n0.358475 0.020759 0.368378 O\n0.854207 0.469539 0.904485 O\n0.604422 0.657783 0.579955 O\n0.986212 0.574187 0.713029 O\n0.474949 0.164645 0.154831 O\n0.284420 0.168264 0.122166 O\n0.159619 0.825706 0.398024 O\n0.659619 0.174294 0.101976 O\n0.486212 0.425813 0.786971 O\n0.784420 0.831736 0.377834 O\n0.104422 0.342217 0.920045 O\n0.974949 0.835355 0.345169 O\n0.354207 0.530461 0.595515 O\n0.858475 0.979241 0.131622 O\n0.314604 0.265273 0.856308 O\n0.664771 0.303237 0.768300 O\n0.564031 0.829009 0.276028 O\n0.133739 0.416459 0.672725 O\n0.107103 0.916039 0.153581 O\n0.892897 0.083961 0.846419 O\n0.866261 0.583541 0.327275 O\n0.435969 0.170991 0.723972 O\n0.335229 0.696763 0.231700 O\n0.685396 0.734727 0.143692 O\n0.141525 0.020759 0.868378 O\n0.645793 0.469539 0.404485 O\n0.025051 0.164645 0.654831 O\n0.895578 0.657783 0.079955 O\n0.215580 0.168264 0.622166 O\n0.513788 0.574187 0.213029 O\n0.340381 0.825706 0.898024 O\n0.840381 0.174294 0.601976 O\n0.715580 0.831736 0.877834 O\n0.525051 0.835355 0.845169 O\n0.013788 0.425813 0.286971 O\n0.395578 0.342217 0.420045 O\n0.145793 0.530461 0.095515 O\n0.641525 0.979241 0.631622 O\n0.185396 0.265273 0.356308 O\n0.835229 0.303237 0.268300 O\n0.935969 0.829009 0.776028 O\n0.392897 0.916039 0.653581 O\n0.366261 0.416459 0.172725 O\n",
"nsites": 72,
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"elements": [
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"volume_molar": 7.964054957489916,
"formula_full": "Li4 Ni4 P16 O48",
"formula_reduced": "LiNi(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -523.85296286,
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"spacegroup": 14
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{
"id": "mp-1203306",
"created_at": "2022-09-04T14:46:37.473397Z",
"structure_string": "Sc2 H22 I4 O12\n1.0\n7.351334 -0.022648 -3.892674\n-2.275114 8.230685 -0.772552\n-0.274291 0.005053 9.570343\nSc H I O\n2 22 4 12\ndirect\n0.122422 0.655056 0.168117 Sc\n0.877578 0.344944 0.831883 Sc\n0.942578 0.673980 0.840793 H\n0.057422 0.326020 0.159207 H\n0.345223 0.809799 0.514131 H\n0.654777 0.190201 0.485869 H\n0.259835 0.945035 0.421130 H\n0.740165 0.054965 0.578870 H\n0.407921 0.481500 0.282303 H\n0.592079 0.518500 0.717697 H\n0.514174 0.659957 0.393704 H\n0.485826 0.340043 0.606296 H\n0.349801 0.799947 0.035111 H\n0.650199 0.200053 0.964889 H\n0.384019 0.943997 0.168536 H\n0.615981 0.056003 0.831464 H\n0.813431 0.806104 0.025006 H\n0.186569 0.193896 0.974994 H\n0.975138 0.927709 0.195705 H\n0.024862 0.072291 0.804295 H\n0.854291 0.490175 0.255731 H\n0.145709 0.509825 0.744269 H\n0.062767 0.537826 0.407028 H\n0.937233 0.462174 0.592972 H\n0.148215 0.188378 0.400903 I\n0.851785 0.811622 0.599097 I\n0.547759 0.263334 0.195374 I\n0.452241 0.736666 0.804626 I\n0.965056 0.597067 0.915783 O\n0.034944 0.402933 0.084217 O\n0.295856 0.842963 0.407250 O\n0.704144 0.157037 0.592750 O\n0.385718 0.582681 0.316982 O\n0.614282 0.417319 0.683018 O\n0.319016 0.828097 0.119113 O\n0.680984 0.171903 0.880887 O\n0.945751 0.826718 0.118980 O\n0.054248 0.173282 0.881020 O\n0.978241 0.574605 0.309138 O\n0.021759 0.425395 0.690862 O\n",
"nsites": 40,
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],
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"formula_full": "Sc2 H22 I4 O12",
"formula_reduced": "ScH11(IO3)2",
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"energy": -210.02455432,
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"updated_at": "2021-11-28T01:37:42.042000Z",
"spacegroup": 2
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{
"id": "mp-31222",
"created_at": "2022-09-04T14:46:37.579759Z",
"structure_string": "Th6 Mn23\n1.0\n0.000000 6.078157 6.078157\n6.078157 0.000000 6.078157\n6.078157 6.078157 0.000000\nTh Mn\n6 23\ndirect\n0.291524 0.291524 0.708476 Th\n0.291524 0.708476 0.708476 Th\n0.708476 0.291524 0.291524 Th\n0.291524 0.708476 0.291524 Th\n0.708476 0.291524 0.708476 Th\n0.708476 0.708476 0.291524 Th\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.882381 0.352856 0.882381 Mn\n0.117619 0.117619 0.647144 Mn\n0.647144 0.117619 0.117619 Mn\n0.117619 0.117619 0.117619 Mn\n0.352856 0.882381 0.882381 Mn\n0.882381 0.882381 0.882381 Mn\n0.882381 0.882381 0.352856 Mn\n0.117619 0.647144 0.117619 Mn\n0.680580 0.958260 0.680580 Mn\n0.319420 0.319420 0.041740 Mn\n0.041740 0.319420 0.319420 Mn\n0.319420 0.319420 0.319420 Mn\n0.958260 0.680580 0.680580 Mn\n0.680580 0.680580 0.680580 Mn\n0.680580 0.680580 0.958260 Mn\n0.319420 0.041740 0.319420 Mn\n",
"nsites": 29,
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{
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{
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