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{
"id": "mp-757667",
"created_at": "2022-09-04T14:39:26.450002Z",
"structure_string": "Li12 Mn12 P12 O48\n1.0\n5.673758 0.000000 0.000000\n0.000000 8.418797 0.000000\n0.000000 0.000000 19.845239\nLi Mn P O\n12 12 12 48\ndirect\n0.691143 0.274623 0.988957 Li\n0.307781 0.757648 0.174581 Li\n0.730550 0.241423 0.154115 Li\n0.230550 0.741423 0.345885 Li\n0.807781 0.257648 0.325419 Li\n0.191143 0.774623 0.511043 Li\n0.691143 0.225377 0.488957 Li\n0.307781 0.742352 0.674581 Li\n0.730550 0.258577 0.654115 Li\n0.230550 0.758577 0.845885 Li\n0.807781 0.242352 0.825419 Li\n0.191143 0.725377 0.011043 Li\n0.754062 0.964436 0.066209 Mn\n0.207868 0.431326 0.101588 Mn\n0.745816 0.560602 0.233013 Mn\n0.245816 0.060602 0.266987 Mn\n0.707868 0.931326 0.398412 Mn\n0.254062 0.464436 0.433791 Mn\n0.754062 0.535564 0.566209 Mn\n0.207868 0.068674 0.601588 Mn\n0.745816 0.939398 0.733013 Mn\n0.245816 0.439398 0.766987 Mn\n0.707868 0.568674 0.898412 Mn\n0.254062 0.035564 0.933791 Mn\n0.707963 0.584774 0.070490 P\n0.261237 0.084205 0.095064 P\n0.733262 0.933337 0.241752 P\n0.233262 0.433337 0.258248 P\n0.761237 0.584205 0.404936 P\n0.207963 0.084774 0.429510 P\n0.707963 0.915226 0.570490 P\n0.261237 0.415795 0.595064 P\n0.733262 0.566663 0.741752 P\n0.233262 0.066663 0.758248 P\n0.761237 0.915795 0.904936 P\n0.207963 0.415226 0.929510 P\n0.676149 0.505643 0.001173 O\n0.329440 0.964677 0.036769 O\n0.449400 0.220490 0.093555 O\n0.018885 0.164295 0.080677 O\n0.874108 0.732373 0.065146 O\n0.462730 0.632800 0.100277 O\n0.824668 0.464146 0.120471 O\n0.261274 0.990538 0.161546 O\n0.754966 0.998647 0.170173 O\n0.119051 0.565619 0.213073 O\n0.473334 0.389858 0.225242 O\n0.070153 0.282359 0.255781 O\n0.570153 0.782359 0.244219 O\n0.973334 0.889858 0.274758 O\n0.619051 0.065619 0.286927 O\n0.254966 0.498647 0.329827 O\n0.761274 0.490538 0.338454 O\n0.324668 0.964146 0.379529 O\n0.962730 0.132800 0.399723 O\n0.374108 0.232373 0.434854 O\n0.518885 0.664295 0.419323 O\n0.949400 0.720490 0.406445 O\n0.829440 0.464677 0.463231 O\n0.176149 0.005643 0.498827 O\n0.676149 0.994357 0.501173 O\n0.329440 0.535323 0.536769 O\n0.449400 0.279510 0.593555 O\n0.018885 0.335705 0.580677 O\n0.874108 0.767627 0.565146 O\n0.462730 0.867200 0.600277 O\n0.824668 0.035854 0.620471 O\n0.261274 0.509462 0.661546 O\n0.754966 0.501353 0.670173 O\n0.119051 0.934381 0.713073 O\n0.473334 0.110142 0.725242 O\n0.070153 0.217641 0.755781 O\n0.570153 0.717641 0.744219 O\n0.973334 0.610142 0.774758 O\n0.619051 0.434381 0.786927 O\n0.254966 0.001353 0.829827 O\n0.761274 0.009462 0.838454 O\n0.324668 0.535854 0.879529 O\n0.962730 0.367200 0.899723 O\n0.374108 0.267627 0.934854 O\n0.518885 0.835705 0.919323 O\n0.949400 0.779510 0.906445 O\n0.829440 0.035323 0.963231 O\n0.176149 0.494357 0.998827 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.2971508263955998,
"density_atomic": 0.08861395223065299,
"volume": 947.9319890998277,
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"formula_full": "Li12 Mn12 P12 O48",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -650.01428873,
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"energy_uncorrected": -597.02228873,
"band_gap": 3.4363,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.221000Z",
"spacegroup": 33
},
{
"id": "mp-982881",
"created_at": "2022-09-04T14:39:39.575257Z",
"structure_string": "Pm1 Tm3\n1.0\n-2.499286 2.499286 5.006653\n2.499286 -2.499286 5.006653\n2.499286 2.499286 -5.006653\nPm Tm\n1 3\ndirect\n0.000000 0.000000 0.000000 Pm\n0.750000 0.250000 0.500000 Tm\n0.250000 0.750000 0.500000 Tm\n0.500000 0.500000 0.000000 Tm\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Pm-Tm",
"density": 8.652185246465672,
"density_atomic": 0.0319757393147173,
"volume": 125.09484020464672,
"volume_molar": 18.833468401552246,
"formula_full": "Pm1 Tm3",
"formula_reduced": "PmTm3",
"formula_anonymous": "AB3",
"energy": -18.04984662,
"energy_per_atom": -4.512461655,
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"energy_uncorrected": -18.04984662,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:24.220000Z",
"spacegroup": 139
},
{
"id": "mp-1403302",
"created_at": "2022-09-04T14:39:37.648675Z",
"structure_string": "Zn2 Sn4 O10\n1.0\n3.556999 0.000000 0.000000\n-0.498614 5.155040 0.000000\n-0.907844 -0.741515 12.901830\nZn Sn O\n2 4 10\ndirect\n0.412712 0.029309 0.240556 Zn\n0.618216 0.973009 0.752002 Zn\n0.799770 0.554380 0.110650 Sn\n0.220816 0.447282 0.888067 Sn\n0.263247 0.423567 0.603879 Sn\n0.731095 0.576443 0.395361 Sn\n0.365561 0.601923 0.752301 O\n0.655576 0.400242 0.246472 O\n0.262784 0.401401 0.058083 O\n0.757299 0.601336 0.942200 O\n0.213581 0.408074 0.433256 O\n0.778959 0.588830 0.566852 O\n0.633862 0.929280 0.369674 O\n0.306022 0.065529 0.635965 O\n0.060184 0.082340 0.845299 O\n0.928815 0.921479 0.158701 O\n",
"nsites": 16,
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"elements": [
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"Sn",
"O"
],
"chemical_system": "O-Sn-Zn",
"density": 5.374195006083616,
"density_atomic": 0.0676321019147267,
"volume": 236.57404615597264,
"volume_molar": 8.904263788212525,
"formula_full": "Zn2 Sn4 O10",
"formula_reduced": "ZnSn2O5",
"formula_anonymous": "AB2C5",
"energy": -96.13709424,
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"updated_at": "2021-11-28T01:34:24.219000Z",
"spacegroup": 1
},
{
"id": "mp-22637",
"created_at": "2022-09-04T14:39:32.250297Z",
"structure_string": "Hf4 Nb4 P4\n1.0\n3.540875 0.000000 0.000000\n0.000000 6.888633 0.000000\n0.000000 0.000000 8.321846\nHf Nb P\n4 4 4\ndirect\n0.250000 0.032957 0.667798 Hf\n0.250000 0.532957 0.832202 Hf\n0.750000 0.467043 0.167798 Hf\n0.750000 0.967043 0.332202 Hf\n0.750000 0.858328 0.939724 Nb\n0.250000 0.641672 0.439724 Nb\n0.750000 0.358328 0.560276 Nb\n0.250000 0.141672 0.060276 Nb\n0.250000 0.262508 0.355850 P\n0.250000 0.762508 0.144150 P\n0.750000 0.737492 0.644150 P\n0.750000 0.237492 0.855850 P\n",
"nsites": 12,
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"elements": [
"Hf",
"Nb",
"P"
],
"chemical_system": "Hf-Nb-P",
"density": 9.894290894959825,
"density_atomic": 0.05911775426929455,
"volume": 202.98470651197817,
"volume_molar": 10.186687289520178,
"formula_full": "Hf4 Nb4 P4",
"formula_reduced": "HfNbP",
"formula_anonymous": "ABC",
"energy": -114.19115229000002,
"energy_per_atom": -9.515929357500001,
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"total_magnetization": 5.42e-05,
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"updated_at": "2021-11-28T01:34:24.219000Z",
"spacegroup": 62
},
{
"id": "mp-30572",
"created_at": "2022-09-04T14:39:46.489242Z",
"structure_string": "Hf4 Ga2\n1.0\n-3.356033 3.356033 2.645757\n3.356033 -3.356033 2.645757\n3.356033 3.356033 -2.645757\nHf Ga\n4 2\ndirect\n0.653688 0.153688 0.807376 Hf\n0.846312 0.653688 0.500000 Hf\n0.153688 0.346312 0.500000 Hf\n0.346312 0.846312 0.192624 Hf\n0.750000 0.750000 0.000000 Ga\n0.250000 0.250000 0.000000 Ga\n",
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"elements": [
"Hf",
"Ga"
],
"chemical_system": "Ga-Hf",
"density": 11.888919843182242,
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"volume": 119.19619455450281,
"volume_molar": 11.963604361059357,
"formula_full": "Hf4 Ga2",
"formula_reduced": "Hf2Ga",
"formula_anonymous": "AB2",
"energy": -48.27361124000001,
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"updated_at": "2021-11-28T01:34:24.219000Z",
"spacegroup": 140
},
{
"id": "mp-1233563",
"created_at": "2022-09-04T14:39:47.519164Z",
"structure_string": "Mg1 Fe8 O12\n1.0\n0.000000 5.387921 0.000000\n0.840573 0.000000 5.226494\n9.239927 0.000000 1.201223\nMg Fe O\n1 8 12\ndirect\n0.311006 0.250000 0.500000 Mg\n0.254875 0.486762 0.088977 Fe\n0.192914 0.907127 0.300975 Fe\n0.192914 0.592873 0.699025 Fe\n0.254876 0.013238 0.911023 Fe\n0.736528 0.513454 0.911401 Fe\n0.785828 0.088754 0.697459 Fe\n0.785828 0.411246 0.302541 Fe\n0.736527 0.986546 0.088599 Fe\n0.384108 0.674707 0.864985 O\n0.161472 0.216943 0.700864 O\n0.161472 0.283057 0.299136 O\n0.384108 0.825293 0.135015 O\n0.603350 0.334813 0.123668 O\n0.865001 0.806289 0.283260 O\n0.865001 0.693711 0.716740 O\n0.603350 0.165187 0.876332 O\n0.951455 0.750000 0.000000 O\n0.661463 0.250000 0.500000 O\n0.051676 0.250000 0.000000 O\n0.293750 0.750000 0.500000 O\n",
"nsites": 21,
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"elements": [
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"density": 4.321922055365345,
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"volume": 254.75549216511166,
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"formula_full": "Mg1 Fe8 O12",
"formula_reduced": "Mg(Fe2O3)4",
"formula_anonymous": "AB8C12",
"energy": -162.36076955,
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"spacegroup": 3
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{
"id": "mp-1188414",
"created_at": "2022-09-04T14:39:36.065693Z",
"structure_string": "Sr4 Tc4 O12\n1.0\n5.621774 0.000000 0.000000\n0.000000 5.656954 0.000000\n0.000000 0.000000 7.956432\nSr Tc O\n4 4 12\ndirect\n0.495514 0.002337 0.750000 Sr\n0.995514 0.497663 0.750000 Sr\n0.504486 0.997663 0.250000 Sr\n0.004486 0.502337 0.250000 Sr\n0.500000 0.500000 0.500000 Tc\n0.000000 0.000000 0.000000 Tc\n0.500000 0.500000 0.000000 Tc\n0.000000 0.000000 0.500000 Tc\n0.002306 0.952670 0.750000 O\n0.502306 0.547330 0.750000 O\n0.997694 0.047330 0.250000 O\n0.497694 0.452670 0.250000 O\n0.740580 0.239589 0.524987 O\n0.240580 0.260411 0.975013 O\n0.259420 0.760411 0.024987 O\n0.759420 0.739589 0.475013 O\n0.259420 0.760411 0.475013 O\n0.759420 0.739589 0.024987 O\n0.740580 0.239589 0.975013 O\n0.240580 0.260411 0.524987 O\n",
"nsites": 20,
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"elements": [
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],
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"volume": 253.03138070135446,
"volume_molar": 7.618952956403521,
"formula_full": "Sr4 Tc4 O12",
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"energy": -156.68717099,
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},
{
"id": "mp-1219530",
"created_at": "2022-09-04T14:39:18.532097Z",
"structure_string": "Sb28 Mo9 Ru3\n1.0\n4.787968 6.814683 0.000000\n-4.787968 6.814683 0.000000\n0.000000 0.043242 13.616847\nSb Mo Ru\n28 9 3\ndirect\n0.827319 0.499415 0.500426 Sb\n0.326279 0.000470 0.999886 Sb\n0.000188 0.675060 0.000128 Sb\n0.500640 0.175113 0.500226 Sb\n0.337752 0.663131 0.337523 Sb\n0.837941 0.162651 0.838227 Sb\n0.837855 0.163536 0.161957 Sb\n0.338061 0.662264 0.662649 Sb\n0.175113 0.500640 0.500226 Sb\n0.675060 0.000188 0.000128 Sb\n0.000470 0.326279 0.999886 Sb\n0.499415 0.827319 0.500426 Sb\n0.163536 0.837855 0.161957 Sb\n0.662264 0.338061 0.662649 Sb\n0.663131 0.337752 0.337523 Sb\n0.162651 0.837941 0.838227 Sb\n0.626693 0.626693 0.124747 Sb\n0.123588 0.123588 0.624426 Sb\n0.374012 0.374012 0.127963 Sb\n0.875002 0.875002 0.626886 Sb\n0.001890 0.501299 0.249744 Sb\n0.501050 0.000590 0.751015 Sb\n0.125859 0.125859 0.375580 Sb\n0.626882 0.626882 0.874505 Sb\n0.874777 0.874777 0.372390 Sb\n0.372901 0.372901 0.873842 Sb\n0.501299 0.001890 0.249744 Sb\n0.000590 0.501050 0.751015 Sb\n0.170618 0.170618 0.828880 Mo\n0.840615 0.157950 0.499456 Mo\n0.342504 0.657750 0.000378 Mo\n0.327066 0.327066 0.328195 Mo\n0.826949 0.826949 0.827499 Mo\n0.827826 0.827826 0.172019 Mo\n0.328272 0.328272 0.670210 Mo\n0.657750 0.342504 0.000378 Mo\n0.157950 0.840615 0.499456 Mo\n0.169396 0.169396 0.170250 Ru\n0.669720 0.669720 0.668438 Ru\n0.669119 0.669119 0.330943 Ru\n",
"nsites": 40,
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"formula_full": "Sb28 Mo9 Ru3",
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"formula_anonymous": "A3B9C28",
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{
"id": "mp-1216845",
"created_at": "2022-09-04T14:39:40.423763Z",
"structure_string": "U1 Cu1 Si1\n1.0\n2.016155 -3.492082 0.000000\n2.016155 3.492082 0.000000\n0.000000 0.000000 3.915094\nU Cu Si\n1 1 1\ndirect\n0.333333 0.666667 0.000000 U\n0.666667 0.333333 0.500000 Cu\n0.000000 0.000000 0.500000 Si\n",
"nsites": 3,
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{
"id": "mp-679928",
"created_at": "2022-09-04T14:39:32.978069Z",
"structure_string": "Rb12 Pr8 N36 O108\n1.0\n13.915949 0.000000 0.000000\n0.000000 13.915949 0.000000\n0.000000 0.000000 13.915949\nRb Pr N O\n12 8 36 108\ndirect\n0.304334 0.945666 0.125000 Rb\n0.625000 0.195666 0.054334 Rb\n0.554334 0.875000 0.804334 Rb\n0.695666 0.445666 0.375000 Rb\n0.445666 0.375000 0.695666 Rb\n0.375000 0.695666 0.445666 Rb\n0.804334 0.554334 0.875000 Rb\n0.125000 0.304334 0.945666 Rb\n0.195666 0.054334 0.625000 Rb\n0.054334 0.625000 0.195666 Rb\n0.875000 0.804334 0.554334 Rb\n0.945666 0.125000 0.304334 Rb\n0.555403 0.055403 0.444597 Pr\n0.055403 0.444597 0.555403 Pr\n0.944597 0.944597 0.944597 Pr\n0.305403 0.305403 0.305403 Pr\n0.194597 0.694597 0.805403 Pr\n0.805403 0.194597 0.694597 Pr\n0.444597 0.555403 0.055403 Pr\n0.694597 0.805403 0.194597 Pr\n0.861421 0.095778 0.076040 N\n0.095778 0.076040 0.861421 N\n0.076040 0.861421 0.095778 N\n0.154222 0.388579 0.173960 N\n0.173960 0.154222 0.388579 N\n0.326040 0.845778 0.888579 N\n0.875000 0.983675 0.733675 N\n0.016325 0.233675 0.625000 N\n0.845778 0.888579 0.326040 N\n0.483675 0.766325 0.125000 N\n0.625000 0.016325 0.233675 N\n0.423960 0.138579 0.595778 N\n0.345778 0.611421 0.673960 N\n0.576040 0.638579 0.904222 N\n0.233675 0.625000 0.016325 N\n0.733675 0.875000 0.983675 N\n0.904222 0.576040 0.638579 N\n0.611421 0.673960 0.345778 N\n0.654222 0.111421 0.826040 N\n0.983675 0.733675 0.875000 N\n0.125000 0.483675 0.766325 N\n0.111421 0.826040 0.654222 N\n0.375000 0.516325 0.266325 N\n0.516325 0.266325 0.375000 N\n0.766325 0.125000 0.483675 N\n0.404222 0.923960 0.361421 N\n0.638579 0.904222 0.576040 N\n0.388579 0.173960 0.154222 N\n0.138579 0.595778 0.423960 N\n0.673960 0.345778 0.611421 N\n0.266325 0.375000 0.516325 N\n0.595778 0.423960 0.138579 N\n0.826040 0.654222 0.111421 N\n0.361421 0.404222 0.923960 N\n0.888579 0.326040 0.845778 N\n0.923960 0.361421 0.404222 N\n0.173305 0.658338 0.369496 O\n0.672197 0.074009 0.744033 O\n0.658338 0.369496 0.173305 O\n0.096832 0.400656 0.744476 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O\n0.814207 0.349992 0.797057 O\n0.175991 0.577803 0.505967 O\n0.599992 0.564207 0.952943 O\n0.826695 0.158338 0.130504 O\n0.846832 0.005524 0.650656 O\n0.952943 0.599992 0.564207 O\n0.047057 0.099992 0.935793 O\n0.547057 0.400008 0.064207 O\n0.403168 0.599344 0.244476 O\n0.505524 0.849344 0.153168 O\n0.653168 0.994476 0.150656 O\n0.369496 0.173305 0.658338 O\n0.564207 0.952943 0.599992 O\n0.349344 0.346832 0.494476 O\n0.650008 0.297057 0.685793 O\n0.494476 0.349344 0.346832 O\n0.452943 0.900008 0.435793 O\n0.346832 0.494476 0.349344 O\n0.619496 0.408338 0.576695 O\n0.349992 0.797057 0.814207 O\n0.185793 0.849992 0.702943 O\n0.327803 0.574009 0.755967 O\n0.341662 0.869496 0.326695 O\n0.994033 0.824009 0.077803 O\n0.744476 0.096832 0.400656 O\n0.685793 0.650008 0.297057 O\n0.326695 0.341662 0.869496 O\n0.408338 0.576695 0.619496 O\n0.297057 0.685793 0.650008 O\n0.150656 0.653168 0.994476 O\n0.900008 0.435793 0.452943 O\n0.494033 0.675991 0.922197 O\n0.675991 0.922197 0.494033 O\n0.324009 0.422197 0.005967 O\n0.702943 0.185793 0.849992 O\n0.074009 0.744033 0.672197 O\n0.150008 0.202943 0.314207 O\n0.755524 0.903168 0.900656 O\n0.400008 0.064207 0.547057 O\n0.880504 0.591662 0.076695 O\n0.314207 0.150008 0.202943 O\n0.244033 0.827803 0.925991 O\n0.673305 0.841662 0.630504 O\n0.153168 0.505524 0.849344 O\n0.591662 0.076695 0.880504 O\n0.577803 0.505967 0.175991 O\n0.849992 0.702943 0.185793 O\n0.827803 0.925991 0.244033 O\n0.925991 0.244033 0.827803 O\n0.091662 0.423305 0.119496 O\n0.505967 0.175991 0.577803 O\n0.064207 0.547057 0.400008 O\n0.200763 0.375000 0.450763 O\n0.005967 0.324009 0.422197 O\n0.380504 0.908338 0.923305 O\n0.799237 0.875000 0.049237 O\n0.099344 0.255524 0.596832 O\n0.576695 0.619496 0.408338 O\n0.797057 0.814207 0.349992 O\n0.077803 0.994033 0.824009 O\n0.549237 0.700763 0.125000 O\n0.903168 0.900656 0.755524 O\n0.244476 0.403168 0.599344 O\n0.625000 0.950763 0.299237 O\n0.076695 0.880504 0.591662 O\n0.908338 0.923305 0.380504 O\n0.375000 0.450763 0.200763 O\n0.202943 0.314207 0.150008 O\n0.450763 0.200763 0.375000 O\n0.596832 0.099344 0.255524 O\n0.099992 0.935793 0.047057 O\n",
"nsites": 164,
"nelements": 4,
"elements": [
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"Pr",
"N",
"O"
],
"chemical_system": "N-O-Pr-Rb",
"density": 2.701999601796652,
"density_atomic": 0.06085627457078446,
"volume": 2694.8741301810182,
"volume_molar": 9.89567764782479,
"formula_full": "Rb12 Pr8 N36 O108",
"formula_reduced": "Rb3Pr2(NO3)9",
"formula_anonymous": "A2B3C9D27",
"energy": -1125.64490358,
"energy_per_atom": -6.863688436463414,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1051.44890358,
"band_gap": 3.4083,
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"is_magnetic": false,
"total_magnetization": 0.0030672,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.216000Z",
"spacegroup": 212
},
{
"id": "mp-1185017",
"created_at": "2022-09-04T14:39:22.385049Z",
"structure_string": "Li2 Pr1 Ga1\n1.0\n0.000000 3.405405 3.405405\n3.405405 0.000000 3.405405\n3.405405 3.405405 0.000000\nLi Pr Ga\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Ga\n",
"nsites": 4,
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"elements": [
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"Pr",
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],
"chemical_system": "Ga-Li-Pr",
"density": 4.72012619402648,
"density_atomic": 0.05064349711290422,
"volume": 78.98348708191361,
"volume_molar": 11.891241923073135,
"formula_full": "Li2 Pr1 Ga1",
"formula_reduced": "Li2PrGa",
"formula_anonymous": "ABC2",
"energy": -12.73066823,
"energy_per_atom": -3.1826670575,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:34:24.213000Z",
"spacegroup": 225
},
{
"id": "mp-778844",
"created_at": "2022-09-04T14:39:26.288906Z",
"structure_string": "Li8 Mn1 Fe7 B8 O24\n1.0\n-5.218931 0.000000 0.000000\n2.605745 4.531750 0.000000\n-0.311243 -0.547681 -20.794567\nLi Mn Fe B O\n8 1 7 8 24\ndirect\n0.019539 0.672963 0.333258 Li\n0.981438 0.654066 0.083627 Li\n0.016080 0.670157 0.834920 Li\n0.977702 0.655597 0.582395 Li\n0.013807 0.355273 0.207912 Li\n0.987777 0.344349 0.458163 Li\n0.014911 0.345119 0.708286 Li\n0.987936 0.339682 0.958589 Li\n0.326376 0.326252 0.567504 Mn\n0.653010 0.671869 0.439232 Fe\n0.651523 0.672283 0.940306 Fe\n0.321656 0.318761 0.066140 Fe\n0.681682 0.001783 0.315338 Fe\n0.679780 0.002119 0.815741 Fe\n0.346155 0.011754 0.191111 Fe\n0.330107 0.996485 0.692516 Fe\n0.664355 0.995654 0.063249 B\n0.659719 0.997404 0.563114 B\n0.666006 0.671385 0.187804 B\n0.668244 0.669020 0.689758 B\n0.337929 0.332365 0.312554 B\n0.336479 0.331197 0.813610 B\n0.335820 0.008650 0.436748 B\n0.331266 0.002965 0.938253 B\n0.679164 0.935383 0.208238 O\n0.683905 0.933807 0.709246 O\n0.677285 0.740610 0.048249 O\n0.398887 0.977177 0.082386 O\n0.681148 0.747054 0.547217 O\n0.391409 0.967419 0.584278 O\n0.390961 0.422506 0.173538 O\n0.080958 0.738504 0.429942 O\n0.396010 0.419518 0.675304 O\n0.077928 0.733012 0.931382 O\n0.921876 0.658011 0.180479 O\n0.922866 0.650061 0.682545 O\n0.084843 0.355263 0.306959 O\n0.083763 0.353924 0.807928 O\n0.916991 0.271128 0.057377 O\n0.603601 0.578751 0.331226 O\n0.905830 0.274243 0.556428 O\n0.601943 0.576787 0.832405 O\n0.611782 0.034104 0.422062 O\n0.608091 0.029168 0.923367 O\n0.324908 0.259306 0.457465 O\n0.322809 0.254931 0.958623 O\n0.322639 0.062591 0.298074 O\n0.321102 0.060789 0.798952 O\n",
"nsites": 48,
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"elements": [
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"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.281353596048301,
"density_atomic": 0.09759866052675704,
"volume": 491.81002834399163,
"volume_molar": 6.170310870556473,
"formula_full": "Li8 Mn1 Fe7 B8 O24",
"formula_reduced": "Li8MnFe7(BO3)8",
"formula_anonymous": "AB7C8D8E24",
"energy": -370.02242711,
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"energy_uncorrected": -336.07442711,
"band_gap": 3.0651,
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"is_magnetic": true,
"total_magnetization": 33.8559973,
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"updated_at": "2021-11-28T01:34:24.213000Z",
"spacegroup": 1
}
]
}