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{
"id": "mp-1179355",
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"structure_string": "Sr2 N4 O20\n1.0\n7.087851 5.094339 0.000000\n-7.087851 5.094339 0.000000\n0.000000 3.626614 5.751886\nSr N O\n2 4 20\ndirect\n0.205986 0.794014 0.250000 Sr\n0.794014 0.205986 0.750000 Sr\n0.825754 0.654184 0.653982 N\n0.345816 0.174246 0.846018 N\n0.174246 0.345816 0.346018 N\n0.654184 0.825754 0.153982 N\n0.920353 0.813758 0.486678 O\n0.186242 0.079647 0.013322 O\n0.079647 0.186242 0.513322 O\n0.813758 0.920353 0.986678 O\n0.899275 0.543870 0.646945 O\n0.456130 0.100725 0.853055 O\n0.100725 0.456130 0.353055 O\n0.543870 0.899275 0.146945 O\n0.677716 0.602516 0.813439 O\n0.397484 0.322284 0.686561 O\n0.322284 0.397484 0.186561 O\n0.602516 0.677716 0.313439 O\n0.292379 0.612572 0.720441 O\n0.387428 0.707621 0.779559 O\n0.707621 0.387428 0.279559 O\n0.612572 0.292379 0.220441 O\n0.090533 0.807628 0.854488 O\n0.192372 0.909467 0.645512 O\n0.909467 0.192372 0.145512 O\n0.807628 0.090533 0.354488 O\n",
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{
"id": "mp-1224486",
"created_at": "2022-09-04T14:42:24.311247Z",
"structure_string": "K6 Mn8 P10 H6 O40\n1.0\n5.304836 6.357779 0.000000\n-5.304836 6.357779 0.000000\n0.000000 3.273999 13.459662\nK Mn P H O\n6 8 10 6 40\ndirect\n0.000337 0.999445 0.748209 K\n0.999445 0.000337 0.248209 K\n0.691262 0.838637 0.584406 K\n0.167153 0.312306 0.914747 K\n0.312306 0.167153 0.414747 K\n0.838637 0.691262 0.084406 K\n0.041478 0.477666 0.666756 Mn\n0.521523 0.956681 0.833011 Mn\n0.956681 0.521523 0.333011 Mn\n0.477666 0.041478 0.166756 Mn\n0.502087 0.498644 0.500276 Mn\n0.498644 0.502087 0.000276 Mn\n0.355647 0.645499 0.248875 Mn\n0.645499 0.355647 0.748875 Mn\n0.376866 0.623067 0.749809 P\n0.623067 0.376866 0.249809 P\n0.145633 0.730321 0.463620 P\n0.266254 0.858169 0.036789 P\n0.858169 0.266254 0.536789 P\n0.730321 0.145633 0.963620 P\n0.340596 0.207521 0.657878 P\n0.792334 0.659635 0.842384 P\n0.659635 0.792334 0.342384 P\n0.207521 0.340596 0.157878 P\n0.349828 0.936862 0.668157 H\n0.063108 0.650606 0.831742 H\n0.650606 0.063108 0.331742 H\n0.936862 0.349828 0.168157 H\n0.014062 0.989674 0.494707 H\n0.989674 0.014062 0.994707 H\n0.343775 0.344983 0.565512 O\n0.655014 0.657072 0.934902 O\n0.657072 0.655014 0.434902 O\n0.344983 0.343775 0.065512 O\n0.138559 0.670958 0.363938 O\n0.332984 0.861809 0.135407 O\n0.861809 0.332984 0.635407 O\n0.670958 0.138559 0.863938 O\n0.492998 0.172239 0.712259 O\n0.827528 0.507110 0.788297 O\n0.507110 0.827528 0.288297 O\n0.172239 0.492998 0.212259 O\n0.330864 0.042872 0.615077 O\n0.957176 0.669592 0.884915 O\n0.669592 0.957176 0.384915 O\n0.042872 0.330864 0.115077 O\n0.109348 0.925949 0.442322 O\n0.074682 0.899501 0.057025 O\n0.899501 0.074682 0.557025 O\n0.925949 0.109348 0.942322 O\n0.192247 0.612192 0.744319 O\n0.387546 0.807637 0.755526 O\n0.807637 0.387546 0.255526 O\n0.612192 0.192247 0.244319 O\n0.323821 0.683416 0.489162 O\n0.313484 0.677974 0.011590 O\n0.677974 0.313484 0.511590 O\n0.683416 0.323821 0.989162 O\n0.178726 0.251249 0.728403 O\n0.748398 0.821370 0.771822 O\n0.821370 0.748398 0.271822 O\n0.251249 0.178726 0.228403 O\n0.499903 0.564263 0.658471 O\n0.436253 0.500041 0.841093 O\n0.500041 0.436253 0.341093 O\n0.564263 0.499903 0.158471 O\n0.014509 0.667374 0.548379 O\n0.338253 0.986026 0.951914 O\n0.986026 0.338253 0.451914 O\n0.667374 0.014509 0.048379 O\n",
"nsites": 70,
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"elements": [
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"H",
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],
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"density": 2.980963368057032,
"density_atomic": 0.07710037683178561,
"volume": 907.907365391003,
"volume_molar": 7.8107799306076755,
"formula_full": "K6 Mn8 P10 H6 O40",
"formula_reduced": "K3Mn4P5H3O20",
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"updated_at": "2021-11-28T01:35:46.582000Z",
"spacegroup": 9
},
{
"id": "mp-3547",
"created_at": "2022-09-04T14:42:24.321938Z",
"structure_string": "Mg4 Si4 O12\n1.0\n4.830907 0.000000 0.000000\n0.000000 4.981026 0.000000\n0.000000 0.000000 6.978868\nMg Si O\n4 4 12\ndirect\n0.514619 0.556068 0.250000 Mg\n0.014619 0.943932 0.750000 Mg\n0.985381 0.056068 0.250000 Mg\n0.485381 0.443932 0.750000 Mg\n0.500000 0.000000 0.500000 Si\n0.000000 0.500000 0.500000 Si\n0.000000 0.500000 0.000000 Si\n0.500000 0.000000 0.000000 Si\n0.196586 0.201751 0.946622 O\n0.696586 0.298249 0.053378 O\n0.303414 0.701751 0.553378 O\n0.803414 0.798249 0.446622 O\n0.803414 0.798249 0.053378 O\n0.303414 0.701751 0.946622 O\n0.696586 0.298249 0.446622 O\n0.196586 0.201751 0.553378 O\n0.103242 0.465406 0.250000 O\n0.603242 0.034594 0.750000 O\n0.396758 0.965406 0.250000 O\n0.896758 0.534594 0.750000 O\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Mg-O-Si",
"density": 3.970648558474681,
"density_atomic": 0.11909609615369572,
"volume": 167.93161695400687,
"volume_molar": 5.05653917675716,
"formula_full": "Mg4 Si4 O12",
"formula_reduced": "MgSiO3",
"formula_anonymous": "ABC3",
"energy": -147.87862148,
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"updated_at": "2021-11-28T01:35:44.778000Z",
"spacegroup": 62
},
{
"id": "mp-1044749",
"created_at": "2022-09-04T14:42:24.323202Z",
"structure_string": "Pr2 Mg2 Ni4 O12\n1.0\n5.241257 0.000000 0.000000\n0.000000 5.416260 0.000000\n0.000000 0.000000 7.491200\nPr Mg Ni O\n2 2 4 12\ndirect\n0.010199 0.703484 0.000000 Pr\n0.510199 0.296516 0.500000 Pr\n0.473025 0.187453 0.000000 Mg\n0.973025 0.812547 0.500000 Mg\n0.998750 0.249531 0.751336 Ni\n0.998750 0.249531 0.248664 Ni\n0.498750 0.750469 0.251336 Ni\n0.498750 0.750469 0.748664 Ni\n0.075169 0.198409 0.500000 O\n0.228305 0.982140 0.805799 O\n0.228305 0.982140 0.194201 O\n0.308781 0.446345 0.192794 O\n0.308781 0.446345 0.807206 O\n0.370267 0.731906 0.500000 O\n0.575169 0.801591 0.000000 O\n0.728305 0.017860 0.694201 O\n0.728305 0.017860 0.305799 O\n0.808781 0.553655 0.692794 O\n0.808781 0.553655 0.307206 O\n0.870267 0.268094 0.000000 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 5.912465109531115,
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"volume": 212.6602652975284,
"volume_molar": 6.4033502584032975,
"formula_full": "Pr2 Mg2 Ni4 O12",
"formula_reduced": "PrMg(NiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -134.37762797,
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"updated_at": "2021-11-28T01:35:44.613000Z",
"spacegroup": 31
},
{
"id": "mp-1041988",
"created_at": "2022-09-04T14:42:24.330676Z",
"structure_string": "Co4 O8\n1.0\n-2.860220 2.901656 3.751370\n2.860220 -2.901656 3.751370\n2.860220 2.901656 -3.751370\nCo O\n4 8\ndirect\n0.612627 0.862627 0.750000 Co\n0.387373 0.137373 0.250000 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.244652 0.233957 0.489305 O\n0.215747 0.252688 0.963058 O\n0.244652 0.755346 0.010695 O\n0.789630 0.252688 0.536942 O\n0.210370 0.747312 0.463058 O\n0.784253 0.747312 0.036942 O\n0.755348 0.244654 0.989305 O\n0.755348 0.766043 0.510695 O\n",
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"density": 4.849875080277291,
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"volume": 124.53609843719329,
"volume_molar": 6.249782620749951,
"formula_full": "Co4 O8",
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"energy": -77.94080248,
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"spacegroup": 74
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{
"id": "mp-1213947",
"created_at": "2022-09-04T14:42:24.330812Z",
"structure_string": "Cd12 Ga20 O48\n1.0\n-6.234129 6.234129 6.234129\n6.234129 -6.234129 6.234129\n6.234129 6.234129 -6.234129\nCd Ga O\n12 20 48\ndirect\n0.250000 0.375000 0.125000 Cd\n0.750000 0.625000 0.875000 Cd\n0.750000 0.125000 0.375000 Cd\n0.125000 0.250000 0.375000 Cd\n0.375000 0.750000 0.125000 Cd\n0.250000 0.875000 0.625000 Cd\n0.875000 0.750000 0.625000 Cd\n0.625000 0.250000 0.875000 Cd\n0.375000 0.125000 0.250000 Cd\n0.625000 0.875000 0.750000 Cd\n0.125000 0.375000 0.750000 Cd\n0.875000 0.625000 0.250000 Cd\n0.250000 0.625000 0.375000 Ga\n0.750000 0.375000 0.625000 Ga\n0.750000 0.875000 0.125000 Ga\n0.375000 0.250000 0.625000 Ga\n0.625000 0.750000 0.375000 Ga\n0.250000 0.125000 0.875000 Ga\n0.125000 0.750000 0.875000 Ga\n0.875000 0.250000 0.125000 Ga\n0.625000 0.375000 0.250000 Ga\n0.375000 0.625000 0.750000 Ga\n0.875000 0.125000 0.750000 Ga\n0.125000 0.875000 0.250000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.477008 0.380876 0.299196 O\n0.522992 0.619124 0.700804 O\n0.581680 0.177812 0.200804 O\n0.918320 0.119124 0.596132 O\n0.299196 0.477008 0.380876 O\n0.322187 0.918320 0.299196 O\n0.418320 0.822187 0.799196 O\n0.081680 0.880876 0.403868 O\n0.700804 0.522992 0.619124 O\n0.677812 0.081680 0.700804 O\n0.022992 0.322187 0.903868 O\n0.200804 0.581680 0.177812 O\n0.119124 0.022992 0.200804 O\n0.977008 0.677812 0.096132 O\n0.799196 0.418320 0.822187 O\n0.880876 0.977008 0.799196 O\n0.596132 0.918320 0.119124 O\n0.177812 0.477008 0.596132 O\n0.403868 0.081680 0.880876 O\n0.822187 0.522992 0.403868 O\n0.903868 0.022992 0.322187 O\n0.380876 0.581680 0.903868 O\n0.096132 0.977008 0.677813 O\n0.619124 0.418320 0.096132 O\n0.380876 0.299196 0.477008 O\n0.581680 0.903868 0.380876 O\n0.619124 0.700804 0.522992 O\n0.418320 0.096132 0.619124 O\n0.119124 0.596132 0.918320 O\n0.022992 0.200804 0.119124 O\n0.880876 0.403868 0.081680 O\n0.977008 0.799196 0.880876 O\n0.322187 0.903868 0.022992 O\n0.918320 0.299196 0.322187 O\n0.677812 0.096132 0.977008 O\n0.081680 0.700804 0.677813 O\n0.177812 0.200804 0.581680 O\n0.477008 0.596132 0.177813 O\n0.822187 0.799196 0.418320 O\n0.522992 0.403868 0.822187 O\n0.299196 0.322187 0.918320 O\n0.700804 0.677812 0.081680 O\n0.200804 0.119124 0.022992 O\n0.799196 0.880876 0.977008 O\n0.903868 0.380876 0.581680 O\n0.096132 0.619124 0.418320 O\n0.596132 0.177812 0.477008 O\n0.403868 0.822187 0.522992 O\n",
"nsites": 80,
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],
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"density": 6.0164111211071045,
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"volume": 969.1418444071766,
"volume_molar": 7.295385754282546,
"formula_full": "Cd12 Ga20 O48",
"formula_reduced": "Cd3Ga5O12",
"formula_anonymous": "A3B5C12",
"energy": -448.62359861,
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"updated_at": "2021-11-28T01:35:47.019000Z",
"spacegroup": 230
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{
"id": "mp-22657",
"created_at": "2022-09-04T14:42:24.346763Z",
"structure_string": "Pu1 Si2 Rh2\n1.0\n-2.011069 2.011069 5.044310\n2.011069 -2.011069 5.044310\n2.011069 2.011069 -5.044310\nPu Si Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pu\n0.617787 0.617787 0.000000 Si\n0.382213 0.382213 0.000000 Si\n0.750000 0.250000 0.500000 Rh\n0.250000 0.750000 0.500000 Rh\n",
"nsites": 5,
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"volume": 81.60479964939417,
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"formula_full": "Pu1 Si2 Rh2",
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{
"id": "mp-1273989",
"created_at": "2022-09-04T14:42:23.848777Z",
"structure_string": "La4 Co4 O12\n1.0\n4.761710 -0.004944 2.625932\n-3.330248 4.656308 5.635272\n-1.566455 -4.534686 2.828300\nLa Co O\n4 4 12\ndirect\n0.251137 0.499376 0.750926 La\n0.750740 0.999766 0.251642 La\n0.749260 0.500234 0.248350 La\n0.248863 0.000623 0.749081 La\n0.250000 0.750000 0.249997 Co\n0.250001 0.250000 0.249997 Co\n0.750001 0.250000 0.750003 Co\n0.750001 0.750000 0.750004 Co\n0.744955 0.499932 0.825294 O\n0.247057 0.000249 0.325328 O\n0.252942 0.499752 0.174673 O\n0.755044 0.000068 0.674706 O\n0.027313 0.216710 0.956081 O\n0.540032 0.714534 0.477073 O\n0.959968 0.785467 0.022927 O\n0.472686 0.283290 0.543918 O\n0.460473 0.788557 0.978175 O\n0.973204 0.286885 0.456548 O\n0.526795 0.213116 0.043452 O\n0.039527 0.711443 0.521825 O\n",
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"elements": [
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"volume": 243.1968758343009,
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"formula_full": "La4 Co4 O12",
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{
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{
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{
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{
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}