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{
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{
"id": "mp-1232388",
"created_at": "2022-09-04T14:41:20.788267Z",
"structure_string": "Gd8 Mg4 S16\n1.0\n3.884538 0.000000 0.000000\n0.000000 12.728385 0.000000\n0.000000 0.000000 13.619775\nGd Mg S\n8 4 16\ndirect\n0.250000 0.118951 0.074989 Gd\n0.750000 0.881049 0.925011 Gd\n0.750000 0.381049 0.574989 Gd\n0.250000 0.618951 0.425011 Gd\n0.250000 0.135376 0.706417 Gd\n0.750000 0.864624 0.293583 Gd\n0.750000 0.364624 0.206417 Gd\n0.250000 0.635376 0.793583 Gd\n0.750000 0.110148 0.455854 Mg\n0.250000 0.889852 0.544146 Mg\n0.250000 0.389852 0.955854 Mg\n0.750000 0.610148 0.044146 Mg\n0.750000 0.005890 0.615017 S\n0.250000 0.994110 0.384983 S\n0.250000 0.494110 0.115017 S\n0.750000 0.505890 0.884983 S\n0.250000 0.026664 0.884742 S\n0.750000 0.973336 0.115258 S\n0.750000 0.473336 0.384742 S\n0.250000 0.526664 0.615258 S\n0.250000 0.228005 0.246939 S\n0.750000 0.771995 0.753061 S\n0.750000 0.271995 0.746939 S\n0.250000 0.728005 0.253061 S\n0.750000 0.265074 0.016873 S\n0.250000 0.734926 0.983127 S\n0.250000 0.234926 0.516873 S\n0.750000 0.765074 0.483127 S\n",
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{
"id": "mp-1336407",
"created_at": "2022-09-04T14:46:38.291884Z",
"structure_string": "Ca8 Co8 Ni16 O56\n1.0\n14.215474 0.000000 0.000000\n0.000000 6.740103 0.000000\n0.000000 2.510891 10.624038\nCa Co Ni O\n8 8 16 56\ndirect\n0.506434 0.907748 0.732605 Ca\n0.874046 0.664853 0.982313 Ca\n0.374046 0.335147 0.517687 Ca\n0.125954 0.335147 0.017687 Ca\n0.625954 0.664853 0.482313 Ca\n0.993566 0.907748 0.232605 Ca\n0.493566 0.092252 0.267395 Ca\n0.006434 0.092252 0.767395 Ca\n0.678151 0.376478 0.083322 Co\n0.178151 0.623522 0.416678 Co\n0.321849 0.623522 0.916678 Co\n0.821849 0.376478 0.583322 Co\n0.755222 0.009839 0.242341 Co\n0.255222 0.990161 0.257659 Co\n0.244778 0.990161 0.757659 Co\n0.744778 0.009839 0.742341 Co\n0.861816 0.167794 0.973567 Ni\n0.015198 0.606548 0.677556 Ni\n0.484802 0.606548 0.177556 Ni\n0.984802 0.393452 0.322444 Ni\n0.702116 0.495921 0.804192 Ni\n0.202116 0.504079 0.695808 Ni\n0.297884 0.504079 0.195808 Ni\n0.797884 0.495921 0.304192 Ni\n0.515198 0.393452 0.822444 Ni\n0.146149 0.117371 0.476025 Ni\n0.646149 0.882629 0.023975 Ni\n0.853851 0.882629 0.523975 Ni\n0.361816 0.832206 0.526433 Ni\n0.638184 0.167794 0.473567 Ni\n0.138184 0.832206 0.026433 Ni\n0.353851 0.117371 0.976025 Ni\n0.982668 0.235577 0.952828 O\n0.482668 0.764423 0.547172 O\n0.017332 0.764423 0.047172 O\n0.517332 0.235577 0.452828 O\n0.839653 0.999443 0.867000 O\n0.339653 0.000557 0.633000 O\n0.160347 0.000557 0.133000 O\n0.660347 0.999443 0.367000 O\n0.846124 0.986565 0.126565 O\n0.346124 0.013435 0.373435 O\n0.153876 0.013435 0.873435 O\n0.653876 0.986565 0.626565 O\n0.283911 0.356087 0.927475 O\n0.783911 0.643913 0.572525 O\n0.716089 0.643913 0.072525 O\n0.216089 0.356087 0.427475 O\n0.354394 0.026224 0.144451 O\n0.854394 0.973776 0.355549 O\n0.645606 0.973776 0.855549 O\n0.145606 0.026224 0.644451 O\n0.337485 0.919402 0.882458 O\n0.426682 0.613905 0.832700 O\n0.837485 0.080598 0.617542 O\n0.162515 0.919402 0.382458 O\n0.470581 0.272713 0.703413 O\n0.970581 0.727287 0.796587 O\n0.529419 0.727287 0.296587 O\n0.029419 0.272713 0.203413 O\n0.476159 0.194615 0.950646 O\n0.976159 0.805385 0.549354 O\n0.523841 0.805385 0.049354 O\n0.023841 0.194615 0.450646 O\n0.911924 0.572036 0.203542 O\n0.411924 0.427964 0.296458 O\n0.088076 0.427964 0.796458 O\n0.588076 0.572036 0.703542 O\n0.761189 0.296222 0.214009 O\n0.261189 0.703778 0.285991 O\n0.238811 0.703778 0.785991 O\n0.738811 0.296222 0.714009 O\n0.719421 0.381710 0.460858 O\n0.219421 0.618290 0.039142 O\n0.280579 0.618290 0.539142 O\n0.780579 0.381710 0.960858 O\n0.726477 0.735944 0.271889 O\n0.226477 0.264056 0.228111 O\n0.273523 0.264056 0.728111 O\n0.773523 0.735944 0.771889 O\n0.886646 0.454116 0.427760 O\n0.386646 0.545884 0.072240 O\n0.113354 0.545884 0.572240 O\n0.613354 0.454116 0.927760 O\n0.073318 0.613905 0.332700 O\n0.573318 0.386095 0.167300 O\n0.926682 0.386095 0.667300 O\n0.662515 0.080598 0.117542 O\n",
"nsites": 88,
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"elements": [
"Ca",
"Co",
"Ni",
"O"
],
"chemical_system": "Ca-Co-Ni-O",
"density": 4.285648348593191,
"density_atomic": 0.08645003591864327,
"volume": 1017.9290160482452,
"volume_molar": 6.966036157194127,
"formula_full": "Ca8 Co8 Ni16 O56",
"formula_reduced": "CaCoNi2O7",
"formula_anonymous": "ABC2D7",
"energy": -541.34311075,
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"updated_at": "2021-11-28T01:37:42.248000Z",
"spacegroup": 14
},
{
"id": "mp-1202253",
"created_at": "2022-09-04T14:39:08.311212Z",
"structure_string": "Eu8 Si12 Ni32\n1.0\n9.988713 0.000000 0.000000\n0.000000 9.988713 0.000000\n0.000000 0.000000 7.487501\nEu Si Ni\n8 12 32\ndirect\n0.500000 0.706093 0.641535 Eu\n0.500000 0.293907 0.641535 Eu\n0.206093 0.000000 0.141535 Eu\n0.793907 0.000000 0.141535 Eu\n0.000000 0.793907 0.858465 Eu\n0.000000 0.206093 0.858465 Eu\n0.293907 0.500000 0.358465 Eu\n0.706093 0.500000 0.358465 Eu\n0.500000 0.000000 0.264942 Si\n0.500000 0.000000 0.764942 Si\n0.000000 0.500000 0.235058 Si\n0.000000 0.500000 0.735058 Si\n0.292442 0.707558 0.000000 Si\n0.292442 0.292442 0.000000 Si\n0.707558 0.707558 0.000000 Si\n0.707558 0.292442 0.000000 Si\n0.207558 0.792442 0.500000 Si\n0.207558 0.207558 0.500000 Si\n0.792442 0.792442 0.500000 Si\n0.792442 0.207558 0.500000 Si\n0.500000 0.862542 0.007499 Ni\n0.500000 0.137458 0.007499 Ni\n0.362542 0.000000 0.507499 Ni\n0.637458 0.000000 0.507499 Ni\n0.000000 0.637458 0.492501 Ni\n0.000000 0.362542 0.492501 Ni\n0.137458 0.500000 0.992501 Ni\n0.862542 0.500000 0.992501 Ni\n0.372981 0.792734 0.281857 Ni\n0.372981 0.207266 0.281857 Ni\n0.627019 0.792734 0.281857 Ni\n0.627019 0.207266 0.281857 Ni\n0.292734 0.872981 0.781857 Ni\n0.292734 0.127019 0.781857 Ni\n0.707266 0.872981 0.781857 Ni\n0.707266 0.127019 0.781857 Ni\n0.127019 0.707266 0.218143 Ni\n0.127019 0.292734 0.218143 Ni\n0.872981 0.707266 0.218143 Ni\n0.872981 0.292734 0.218143 Ni\n0.207266 0.627019 0.718143 Ni\n0.207266 0.372981 0.718143 Ni\n0.792734 0.627019 0.718143 Ni\n0.792734 0.372981 0.718143 Ni\n0.500000 0.627529 0.102286 Ni\n0.500000 0.372471 0.102286 Ni\n0.127529 0.000000 0.602286 Ni\n0.872471 0.000000 0.602286 Ni\n0.000000 0.872471 0.397714 Ni\n0.000000 0.127529 0.397714 Ni\n0.372471 0.500000 0.897714 Ni\n0.627529 0.500000 0.897714 Ni\n",
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],
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"density": 7.626136711101969,
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"formula_full": "Eu8 Si12 Ni32",
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"spacegroup": 137
},
{
"id": "mp-557546",
"created_at": "2022-09-04T14:44:25.787811Z",
"structure_string": "Fe12 O18\n1.0\n2.717682 -4.707164 0.000000\n2.717682 4.707164 0.000000\n0.000000 0.000000 15.040001\nFe O\n12 18\ndirect\n0.992318 0.694069 0.771754 Fe\n0.305931 0.298249 0.771754 Fe\n0.701751 0.007682 0.771754 Fe\n0.355473 0.042252 0.269524 Fe\n0.957748 0.313221 0.269524 Fe\n0.686779 0.644527 0.269524 Fe\n0.333333 0.666667 0.089816 Fe\n0.333333 0.666667 0.918971 Fe\n0.333333 0.666667 0.426949 Fe\n0.000000 0.000000 0.069389 Fe\n0.666667 0.333333 0.958396 Fe\n0.333333 0.666667 0.598375 Fe\n0.040709 0.321005 0.148842 O\n0.678995 0.719703 0.148842 O\n0.280297 0.959291 0.148842 O\n0.010361 0.665248 0.998751 O\n0.654886 0.989639 0.998751 O\n0.334752 0.345114 0.998751 O\n0.321676 0.354807 0.657723 O\n0.645193 0.966869 0.657723 O\n0.033131 0.678324 0.657723 O\n0.600025 0.663572 0.485213 O\n0.063547 0.399975 0.485213 O\n0.336428 0.936453 0.485213 O\n0.364675 0.002921 0.832340 O\n0.997079 0.361754 0.832340 O\n0.638246 0.635325 0.832340 O\n0.038511 0.678428 0.315253 O\n0.639918 0.961489 0.315253 O\n0.321572 0.360082 0.315253 O\n",
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"formula_full": "Fe12 O18",
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},
{
"id": "mp-758347",
"created_at": "2022-09-04T14:42:39.064195Z",
"structure_string": "Mn11 In25 O48\n1.0\n9.755092 5.633191 0.000000\n-9.755092 5.633191 0.000000\n0.000000 3.757014 10.622229\nMn In O\n11 25 48\ndirect\n0.166559 0.500172 0.500301 Mn\n0.541562 0.874867 0.375258 Mn\n0.041717 0.375213 0.874799 Mn\n0.833084 0.833084 0.500266 Mn\n0.333744 0.333744 0.999606 Mn\n0.500172 0.166559 0.500301 Mn\n0.000143 0.666681 0.999628 Mn\n0.708166 0.708166 0.874739 Mn\n0.375213 0.041717 0.874799 Mn\n0.874867 0.541562 0.375258 Mn\n0.666681 0.000143 0.999628 Mn\n0.102900 0.935655 0.185816 In\n0.104181 0.439925 0.185858 In\n0.208361 0.208361 0.375038 In\n0.438613 0.607189 0.185783 In\n0.103435 0.934878 0.689507 In\n0.270744 0.770912 0.187511 In\n0.607189 0.438613 0.185783 In\n0.522708 0.522708 0.438813 In\n0.020841 0.020841 0.937389 In\n0.272026 0.272026 0.689508 In\n0.770626 0.770626 0.187548 In\n0.187119 0.851355 0.438819 In\n0.439925 0.104181 0.185858 In\n0.604463 0.437419 0.687678 In\n0.437419 0.604463 0.687678 In\n0.271044 0.770695 0.687723 In\n0.935655 0.102900 0.185816 In\n0.770912 0.270744 0.187511 In\n0.603691 0.937066 0.687734 In\n0.354276 0.687698 0.937124 In\n0.851355 0.187119 0.438819 In\n0.934878 0.103435 0.689507 In\n0.770695 0.271044 0.687723 In\n0.687698 0.354276 0.937124 In\n0.937066 0.603691 0.687734 In\n0.132368 0.132368 0.067608 O\n0.230553 0.052441 0.308200 O\n0.052441 0.230553 0.308200 O\n0.156595 0.645486 0.066498 O\n0.310763 0.489250 0.067836 O\n0.489250 0.310763 0.067836 O\n0.465743 0.800099 0.066436 O\n0.233702 0.566375 0.299023 O\n0.408746 0.408746 0.308180 O\n0.141554 0.141554 0.575394 O\n0.640848 0.640848 0.076220 O\n0.075987 0.743062 0.308137 O\n0.307904 0.975141 0.076250 O\n0.218665 0.064160 0.807554 O\n0.064160 0.218665 0.807554 O\n0.718151 0.563565 0.308122 O\n0.563565 0.718151 0.308122 O\n0.385218 0.897649 0.308133 O\n0.822349 0.976897 0.066299 O\n0.976897 0.822349 0.066299 O\n0.477024 0.322910 0.566676 O\n0.645486 0.156595 0.066498 O\n0.322910 0.477024 0.566676 O\n0.144127 0.655431 0.567715 O\n0.298542 0.966020 0.566629 O\n0.901015 0.901015 0.298895 O\n0.401060 0.401060 0.799477 O\n0.566375 0.233702 0.299023 O\n0.632861 0.632861 0.567673 O\n0.800099 0.465743 0.066436 O\n0.066874 0.732681 0.799405 O\n0.975141 0.307904 0.076250 O\n0.242531 0.575662 0.808149 O\n0.743062 0.075987 0.308137 O\n0.474779 0.808135 0.575711 O\n0.730761 0.552164 0.808145 O\n0.897649 0.385218 0.308133 O\n0.397123 0.885465 0.807982 O\n0.552164 0.730761 0.808145 O\n0.990359 0.811872 0.566647 O\n0.655431 0.144127 0.567715 O\n0.811872 0.990359 0.566647 O\n0.732681 0.066874 0.799405 O\n0.966020 0.298542 0.566629 O\n0.909576 0.909576 0.807468 O\n0.808135 0.474779 0.575711 O\n0.575662 0.242531 0.808149 O\n0.885465 0.397123 0.807982 O\n",
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"volume": 1167.4317541176817,
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"formula_full": "Mn11 In25 O48",
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{
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"created_at": "2022-09-04T14:45:07.541017Z",
"structure_string": "Li3 Cr10 Fe5 O24\n1.0\n2.995345 5.187859 0.000000\n-2.995345 5.187859 0.000000\n0.000000 0.021939 14.664532\nLi Cr Fe O\n3 10 5 24\ndirect\n0.332400 0.332400 0.916914 Li\n0.666204 0.666204 0.583491 Li\n0.000272 0.000272 0.249087 Li\n0.829214 0.829214 0.793493 Cr\n0.829329 0.340675 0.793483 Cr\n0.675212 0.162798 0.459177 Cr\n0.162798 0.675212 0.459177 Cr\n0.340675 0.829329 0.793483 Cr\n0.162759 0.162759 0.458957 Cr\n0.333883 0.333883 0.288066 Cr\n0.999884 0.999884 0.622208 Cr\n0.496232 0.008094 0.125382 Cr\n0.008094 0.496232 0.125382 Cr\n0.665591 0.665591 0.954323 Fe\n0.333459 0.333459 0.667222 Fe\n0.999223 0.999223 0.000288 Fe\n0.494052 0.494052 0.125763 Fe\n0.667514 0.667514 0.332625 Fe\n0.156742 0.686147 0.711580 O\n0.686147 0.156742 0.711580 O\n0.968989 0.514878 0.871136 O\n0.514878 0.968989 0.871136 O\n0.850579 0.850579 0.537494 O\n0.666532 0.666532 0.722533 O\n0.514219 0.514219 0.870938 O\n0.333536 0.333536 0.534599 O\n0.490909 0.490909 0.377062 O\n0.999602 0.999602 0.868092 O\n0.156953 0.156953 0.711538 O\n0.490377 0.020309 0.376732 O\n0.020309 0.490377 0.376732 O\n0.635730 0.180772 0.203935 O\n0.850927 0.298535 0.537361 O\n0.180772 0.635730 0.203935 O\n0.298535 0.850927 0.537361 O\n0.185100 0.185100 0.203448 O\n0.332435 0.332435 0.052480 O\n0.000373 0.000373 0.387643 O\n0.823601 0.823601 0.044592 O\n0.668223 0.668223 0.200647 O\n0.826520 0.351220 0.044463 O\n0.351220 0.826520 0.044463 O\n",
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}