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{
"id": "mp-20849",
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"structure_string": "Pd3 Pb1\n1.0\n4.120301 0.000000 0.000000\n0.000000 4.120301 0.000000\n0.000000 0.000000 4.120301\nPd Pb\n3 1\ndirect\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.000000 0.000000 0.000000 Pb\n",
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{
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{
"id": "mp-1374684",
"created_at": "2022-09-04T14:40:34.310641Z",
"structure_string": "Mg6 Ni4 O14\n1.0\n2.483658 -8.757585 0.000000\n2.483658 8.757585 0.000000\n0.000000 0.000000 5.197311\nMg Ni O\n6 4 14\ndirect\n0.223366 0.223366 0.324703 Mg\n0.776634 0.776634 0.824703 Mg\n0.050130 0.434418 0.171693 Mg\n0.949870 0.565582 0.671693 Mg\n0.434418 0.050130 0.171693 Mg\n0.565582 0.949870 0.671693 Mg\n0.849052 0.644505 0.250667 Ni\n0.150948 0.355495 0.750667 Ni\n0.355495 0.150948 0.750667 Ni\n0.644505 0.849052 0.250667 Ni\n0.659777 0.065433 0.292984 O\n0.340223 0.934567 0.792984 O\n0.934567 0.340223 0.792984 O\n0.065433 0.659777 0.292984 O\n0.414538 0.686777 0.959947 O\n0.585462 0.313223 0.459947 O\n0.313223 0.585462 0.459947 O\n0.686777 0.414538 0.959947 O\n0.986026 0.136266 0.057773 O\n0.013974 0.863734 0.557773 O\n0.612126 0.612126 0.189168 O\n0.387874 0.387874 0.689168 O\n0.136266 0.986026 0.057773 O\n0.863734 0.013974 0.557773 O\n",
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"formula_full": "Mg6 Ni4 O14",
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"energy": -145.81431672,
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"spacegroup": 36
},
{
"id": "mp-1021169",
"created_at": "2022-09-04T14:40:34.311549Z",
"structure_string": "Ce2 Mg12 Mo2\n1.0\n4.767713 0.000000 0.000000\n0.000000 6.408873 0.000000\n0.000000 0.000000 11.706870\nCe Mg Mo\n2 12 2\ndirect\n0.000000 0.500000 0.295250 Ce\n0.000000 0.000000 0.795250 Ce\n0.000000 0.745063 0.071125 Mg\n0.000000 0.254937 0.071125 Mg\n0.000000 0.000000 0.335271 Mg\n0.500000 0.246354 0.426028 Mg\n0.500000 0.753646 0.426028 Mg\n0.500000 0.000000 0.174618 Mg\n0.000000 0.245063 0.571125 Mg\n0.000000 0.754937 0.571125 Mg\n0.000000 0.500000 0.835271 Mg\n0.500000 0.746354 0.926028 Mg\n0.500000 0.253646 0.926028 Mg\n0.500000 0.500000 0.674618 Mg\n0.500000 0.500000 0.200555 Mo\n0.500000 0.000000 0.700555 Mo\n",
"nsites": 16,
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"elements": [
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"density": 3.5455226547733067,
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"volume": 357.71122270725016,
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"formula_full": "Ce2 Mg12 Mo2",
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"updated_at": "2021-11-28T01:35:04.338000Z",
"spacegroup": 38
},
{
"id": "mp-1223151",
"created_at": "2022-09-04T14:40:34.313968Z",
"structure_string": "La2 Ti2 Cu1 O8\n1.0\n3.749214 0.000000 0.000000\n0.000000 3.749214 0.000000\n0.000000 0.000000 12.163033\nLa Ti Cu O\n2 2 1 8\ndirect\n0.000000 0.500000 0.380703 La\n0.500000 0.000000 0.619297 La\n0.000000 0.500000 0.802344 Ti\n0.500000 0.000000 0.197656 Ti\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.951121 O\n0.500000 0.000000 0.048879 O\n0.000000 0.500000 0.576748 O\n0.500000 0.000000 0.423252 O\n0.500000 0.500000 0.237759 O\n0.000000 0.000000 0.758335 O\n0.500000 0.500000 0.762241 O\n0.000000 0.000000 0.241665 O\n",
"nsites": 13,
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"elements": [
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"O"
],
"chemical_system": "Cu-La-O-Ti",
"density": 5.488345052610368,
"density_atomic": 0.07603630553564544,
"volume": 170.97095799723812,
"volume_molar": 7.920085961010889,
"formula_full": "La2 Ti2 Cu1 O8",
"formula_reduced": "La2Ti2CuO8",
"formula_anonymous": "AB2C2D8",
"energy": -111.49497006999998,
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"updated_at": "2021-11-28T01:35:03.043000Z",
"spacegroup": 115
},
{
"id": "mp-1192587",
"created_at": "2022-09-04T14:40:33.943749Z",
"structure_string": "Mn6 Ni2 O20\n1.0\n7.220254 -3.810944 0.000000\n7.220254 3.810944 0.000000\n5.208788 0.000000 6.286803\nMn Ni O\n6 2 20\ndirect\n0.576708 0.142042 0.282968 Mn\n0.282968 0.576708 0.142042 Mn\n0.142042 0.282968 0.576708 Mn\n0.423292 0.857958 0.717032 Mn\n0.717032 0.423292 0.857958 Mn\n0.857958 0.717032 0.423292 Mn\n0.904539 0.904539 0.904539 Ni\n0.095461 0.095461 0.095461 Ni\n0.573268 0.859091 0.426854 O\n0.426854 0.573268 0.859091 O\n0.859091 0.426854 0.573268 O\n0.426732 0.140909 0.573146 O\n0.573146 0.426732 0.140909 O\n0.140909 0.573146 0.426732 O\n0.144588 0.999297 0.705116 O\n0.705116 0.144588 0.999297 O\n0.999297 0.705116 0.144588 O\n0.855412 0.000703 0.294884 O\n0.294884 0.855412 0.000703 O\n0.000703 0.294884 0.855412 O\n0.288447 0.288447 0.288447 O\n0.711553 0.711553 0.711553 O\n0.804494 0.020936 0.696446 O\n0.696446 0.804494 0.020936 O\n0.020936 0.696446 0.804494 O\n0.195506 0.979064 0.303554 O\n0.303554 0.195506 0.979064 O\n0.979064 0.303554 0.195506 O\n",
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"formula_full": "Mn6 Ni2 O20",
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{
"id": "mp-1189465",
"created_at": "2022-09-04T14:40:34.266039Z",
"structure_string": "Tm4 Co14\n1.0\n-2.464504 -4.268646 0.000000\n-4.929008 0.000000 0.000000\n-2.464504 -1.422882 -12.029503\nTm Co\n4 14\ndirect\n0.948172 0.948172 0.155483 Tm\n0.051828 0.051828 0.844517 Tm\n0.851335 0.851335 0.445994 Tm\n0.148665 0.148665 0.554006 Tm\n0.500000 0.500000 0.500000 Co\n0.721579 0.721579 0.835263 Co\n0.278421 0.278421 0.164737 Co\n0.610927 0.610927 0.167219 Co\n0.389073 0.389073 0.832781 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.389973 0.389973 0.329057 Co\n0.890997 0.389973 0.329057 Co\n0.389973 0.890997 0.329057 Co\n0.610027 0.610027 0.670943 Co\n0.109003 0.610027 0.670943 Co\n0.610027 0.109003 0.670943 Co\n",
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"formula_full": "Tm4 Co14",
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{
"id": "mp-1218331",
"created_at": "2022-09-04T14:40:33.946990Z",
"structure_string": "Sr3 Ca1 Si8\n1.0\n4.619902 -4.592092 0.000000\n4.619902 4.592092 0.000000\n0.055451 0.000000 6.513657\nSr Ca Si\n3 1 8\ndirect\n0.251129 0.748871 0.000000 Sr\n0.000000 0.251129 0.748871 Sr\n0.748871 0.000000 0.251129 Sr\n0.500000 0.500000 0.500000 Ca\n0.204870 0.204870 0.204870 Si\n0.546815 0.051352 0.699980 Si\n0.699980 0.546815 0.051352 Si\n0.051352 0.699980 0.546815 Si\n0.795130 0.795130 0.795130 Si\n0.300020 0.948648 0.453185 Si\n0.948648 0.453185 0.300020 Si\n0.453185 0.300020 0.948648 Si\n",
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{
"id": "mp-569487",
"created_at": "2022-09-04T14:40:33.948317Z",
"structure_string": "Sm4 Mn6 Bi12\n1.0\n4.461928 0.000000 0.000000\n0.000000 10.316556 0.000000\n0.000000 3.793664 12.779236\nSm Mn Bi\n4 6 12\ndirect\n0.250000 0.934485 0.320866 Sm\n0.750000 0.747056 0.982413 Sm\n0.750000 0.065515 0.679134 Sm\n0.250000 0.252944 0.017587 Sm\n0.250000 0.536048 0.762361 Mn\n0.250000 0.298015 0.286305 Mn\n0.250000 0.538573 0.339450 Mn\n0.750000 0.701985 0.713695 Mn\n0.750000 0.463952 0.237639 Mn\n0.750000 0.461427 0.660550 Mn\n0.250000 0.523873 0.107212 Bi\n0.750000 0.082261 0.921282 Bi\n0.750000 0.379033 0.462336 Bi\n0.250000 0.620967 0.537664 Bi\n0.250000 0.917739 0.078718 Bi\n0.750000 0.728376 0.255381 Bi\n0.250000 0.117744 0.488928 Bi\n0.750000 0.174321 0.210531 Bi\n0.250000 0.825679 0.789469 Bi\n0.750000 0.882256 0.511072 Bi\n0.750000 0.476127 0.892788 Bi\n0.250000 0.271624 0.744619 Bi\n",
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{
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"created_at": "2022-09-04T14:40:35.308756Z",
"structure_string": "Na2 Ga1 Hg1 F6\n1.0\n0.000000 4.392930 4.392930\n4.392930 0.000000 4.392930\n4.392930 4.392930 0.000000\nNa Ga Hg F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Hg\n0.781111 0.218889 0.218889 F\n0.218889 0.218889 0.781111 F\n0.218889 0.781111 0.781111 F\n0.218889 0.781111 0.218889 F\n0.781111 0.218889 0.781111 F\n0.781111 0.781111 0.218889 F\n",
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{
"id": "mp-1076444",
"created_at": "2022-09-04T14:40:33.952208Z",
"structure_string": "Sr16 Ca16 Mn8 Fe24 O80\n1.0\n0.018247 -0.008336 11.060610\n11.326380 -0.000759 0.018752\n-5.673370 15.511794 -5.551312\nSr Ca Mn Fe O\n16 16 8 24 80\ndirect\n0.307394 0.559993 0.610041 Sr\n0.806418 0.060307 0.608754 Sr\n0.809272 0.559657 0.609963 Sr\n0.193227 0.432766 0.385636 Sr\n0.199618 0.441501 0.893433 Sr\n0.693495 0.433310 0.385558 Sr\n0.695709 0.934419 0.386174 Sr\n0.701331 0.937904 0.894867 Sr\n0.059243 0.297847 0.609291 Sr\n0.058271 0.800554 0.609124 Sr\n0.559024 0.300168 0.610663 Sr\n0.556837 0.796099 0.607874 Sr\n0.442942 0.198805 0.385092 Sr\n0.449067 0.201908 0.890937 Sr\n0.944746 0.201589 0.385939 Sr\n0.948365 0.203131 0.892513 Sr\n0.302713 0.066281 0.107647 Ca\n0.304228 0.060101 0.603534 Ca\n0.300607 0.568646 0.106991 Ca\n0.801867 0.068714 0.106996 Ca\n0.802439 0.567604 0.107713 Ca\n0.197932 0.930981 0.391065 Ca\n0.203191 0.938797 0.898880 Ca\n0.702840 0.439271 0.897472 Ca\n0.053077 0.287858 0.107428 Ca\n0.053826 0.789554 0.107109 Ca\n0.550093 0.288515 0.105585 Ca\n0.552828 0.789596 0.104292 Ca\n0.443030 0.709811 0.392008 Ca\n0.450472 0.708353 0.897182 Ca\n0.944799 0.710056 0.390817 Ca\n0.951872 0.708850 0.898605 Ca\n0.118175 0.094423 0.753443 Mn\n0.114348 0.603878 0.753800 Mn\n0.613054 0.598585 0.755358 Mn\n0.366638 0.405237 0.753510 Mn\n0.352463 0.896660 0.246766 Mn\n0.359851 0.898427 0.752098 Mn\n0.862009 0.410303 0.756002 Mn\n0.865246 0.900911 0.752010 Mn\n0.007961 0.001306 0.004608 Fe\n0.004724 0.998865 0.497892 Fe\n0.006580 0.502646 0.005096 Fe\n0.001352 0.499871 0.496817 Fe\n0.506870 0.001584 0.004125 Fe\n0.502071 0.000510 0.498377 Fe\n0.507060 0.502305 0.004150 Fe\n0.500905 0.498064 0.496229 Fe\n0.256903 0.252758 0.005016 Fe\n0.252744 0.247644 0.498228 Fe\n0.255844 0.753212 0.002801 Fe\n0.251750 0.748619 0.496976 Fe\n0.758541 0.255897 0.007463 Fe\n0.752567 0.249703 0.498334 Fe\n0.757704 0.750647 0.003785 Fe\n0.751147 0.746764 0.495283 Fe\n0.103648 0.080065 0.245811 Fe\n0.102939 0.594108 0.246881 Fe\n0.604428 0.084084 0.243532 Fe\n0.606900 0.091370 0.750123 Fe\n0.601145 0.590022 0.245406 Fe\n0.351725 0.413134 0.245589 Fe\n0.852160 0.412931 0.245921 Fe\n0.856115 0.902310 0.244024 Fe\n0.125209 0.116165 0.487951 O\n0.128703 0.121296 0.994303 O\n0.118087 0.622262 0.484671 O\n0.123321 0.625405 0.991860 O\n0.623105 0.121750 0.489847 O\n0.627537 0.125825 0.994525 O\n0.618760 0.621652 0.486494 O\n0.625599 0.621992 0.990798 O\n0.138904 0.383839 0.020619 O\n0.130362 0.376045 0.504975 O\n0.136597 0.881310 0.013932 O\n0.133017 0.877316 0.502326 O\n0.639247 0.384382 0.018031 O\n0.630013 0.376787 0.503727 O\n0.637012 0.879725 0.016869 O\n0.626929 0.873420 0.501027 O\n0.370303 0.115833 0.490732 O\n0.374511 0.117684 0.992974 O\n0.373118 0.620834 0.486888 O\n0.378959 0.624360 0.994482 O\n0.874802 0.118970 0.491438 O\n0.877691 0.122107 0.995389 O\n0.872610 0.619930 0.487191 O\n0.875191 0.618294 0.990505 O\n0.388399 0.387740 0.019379 O\n0.379481 0.378126 0.504151 O\n0.387654 0.885608 0.016004 O\n0.381199 0.882743 0.508563 O\n0.886777 0.387944 0.018560 O\n0.879783 0.378438 0.503724 O\n0.889630 0.884098 0.017715 O\n0.881711 0.876382 0.502323 O\n0.095439 0.103500 0.142266 O\n0.084625 0.080309 0.634889 O\n0.089158 0.609061 0.140578 O\n0.070969 0.586369 0.634654 O\n0.592467 0.107312 0.139934 O\n0.586311 0.094133 0.638705 O\n0.588281 0.610367 0.140802 O\n0.573614 0.582670 0.636660 O\n0.435625 0.403255 0.355403 O\n0.445912 0.411215 0.869337 O\n0.434449 0.909954 0.362384 O\n0.447525 0.907430 0.867801 O\n0.936097 0.403638 0.355614 O\n0.945321 0.410451 0.869091 O\n0.941702 0.898512 0.355795 O\n0.945458 0.906434 0.867991 O\n0.343588 0.285015 0.142698 O\n0.326517 0.294887 0.635708 O\n0.325836 0.787313 0.135331 O\n0.318449 0.795166 0.634507 O\n0.844033 0.286610 0.142112 O\n0.826098 0.307085 0.637796 O\n0.841315 0.779455 0.138304 O\n0.822268 0.799552 0.633593 O\n0.187563 0.199058 0.356033 O\n0.194000 0.209315 0.869201 O\n0.198403 0.709426 0.356755 O\n0.201662 0.712995 0.868678 O\n0.688319 0.197605 0.355915 O\n0.690383 0.215496 0.860493 O\n0.695361 0.700865 0.356175 O\n0.700750 0.707380 0.868538 O\n0.431308 0.047839 0.239594 O\n0.431666 0.058992 0.743207 O\n0.424597 0.572019 0.247644 O\n0.440597 0.576193 0.759857 O\n0.924792 0.056086 0.238810 O\n0.941741 0.057207 0.751114 O\n0.927095 0.570441 0.248296 O\n0.941311 0.574584 0.761348 O\n0.173555 0.434474 0.239641 O\n0.192422 0.443841 0.751954 O\n0.171221 0.922546 0.247753 O\n0.190633 0.930875 0.760924 O\n0.672529 0.431190 0.238089 O\n0.688541 0.438413 0.760111 O\n0.678571 0.927499 0.238687 O\n0.683361 0.937913 0.752622 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.361773022270889,
"density_atomic": 0.07412403081331341,
"volume": 1942.6898189424444,
"volume_molar": 8.124410793534942,
"formula_full": "Sr16 Ca16 Mn8 Fe24 O80",
"formula_reduced": "Sr2Ca2MnFe3O10",
"formula_anonymous": "AB2C2D3E10",
"energy": -1078.94278885,
"energy_per_atom": -7.492658255902778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -956.49478885,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 151.7143713,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.590000Z",
"spacegroup": 1
},
{
"id": "mp-1187647",
"created_at": "2022-09-04T14:40:35.016785Z",
"structure_string": "Tm3 Sn1\n1.0\n-2.297408 2.297408 5.170655\n2.297408 -2.297408 5.170655\n2.297408 2.297408 -5.170655\nTm Sn\n3 1\ndirect\n0.750000 0.250000 0.500000 Tm\n0.250000 0.750000 0.500000 Tm\n0.500000 0.500000 0.000000 Tm\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Tm",
"Sn"
],
"chemical_system": "Sn-Tm",
"density": 9.514881191282553,
"density_atomic": 0.03664191648272979,
"volume": 109.16459574065388,
"volume_molar": 16.435114038967853,
"formula_full": "Tm3 Sn1",
"formula_reduced": "Tm3Sn",
"formula_anonymous": "AB3",
"energy": -18.94428476,
"energy_per_atom": -4.73607119,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.94428476,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0201478,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.082000Z",
"spacegroup": 139
}
]
}