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{
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{
"id": "mp-1222955",
"created_at": "2022-09-04T14:42:38.109436Z",
"structure_string": "La2 Pr2 Cr4 O12\n1.0\n5.568449 0.000000 0.000000\n0.000000 5.598807 0.000000\n0.000000 0.000000 7.883029\nLa Pr Cr O\n2 2 4 12\ndirect\n0.242211 0.467031 0.500000 La\n0.757789 0.967031 0.500000 La\n0.259875 0.540108 0.000000 Pr\n0.740125 0.040108 0.000000 Pr\n0.750453 0.500340 0.750994 Cr\n0.249547 0.000340 0.249006 Cr\n0.750453 0.500340 0.249006 Cr\n0.249547 0.000340 0.750994 Cr\n0.165593 0.979570 0.000000 O\n0.834407 0.479570 0.000000 O\n0.330507 0.017216 0.500000 O\n0.669493 0.517216 0.500000 O\n0.037294 0.712816 0.292558 O\n0.962706 0.212816 0.707442 O\n0.465097 0.284880 0.796451 O\n0.534903 0.784880 0.203549 O\n0.465097 0.284880 0.203549 O\n0.534903 0.784880 0.796451 O\n0.037294 0.712816 0.707442 O\n0.962706 0.212816 0.292558 O\n",
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{
"id": "mp-1192130",
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"structure_string": "Cd4 Tc4 O14\n1.0\n0.000000 5.164920 5.164920\n5.164920 0.000000 5.164920\n5.164920 5.164920 0.000000\nCd Tc O\n4 4 14\ndirect\n0.625000 0.125000 0.125000 Cd\n0.125000 0.625000 0.125000 Cd\n0.125000 0.125000 0.625000 Cd\n0.125000 0.125000 0.125000 Cd\n0.125000 0.625000 0.625000 Tc\n0.625000 0.125000 0.625000 Tc\n0.625000 0.625000 0.125000 Tc\n0.625000 0.625000 0.625000 Tc\n0.692602 0.692602 0.307398 O\n0.307398 0.307398 0.692602 O\n0.692602 0.307398 0.692602 O\n0.307398 0.692602 0.307398 O\n0.307398 0.692602 0.692602 O\n0.692602 0.307398 0.307398 O\n0.557398 0.557398 0.942602 O\n0.942602 0.942602 0.557398 O\n0.557398 0.942602 0.557398 O\n0.942602 0.557398 0.942602 O\n0.942602 0.557398 0.557398 O\n0.557398 0.942602 0.942602 O\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 22,
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"elements": [
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"density": 6.421507960228592,
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"volume": 275.56292938033505,
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"formula_full": "Cd4 Tc4 O14",
"formula_reduced": "Cd2Tc2O7",
"formula_anonymous": "A2B2C7",
"energy": -151.67124578,
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"updated_at": "2021-11-28T01:35:47.987000Z",
"spacegroup": 227
},
{
"id": "mp-6953",
"created_at": "2022-09-04T14:42:38.176955Z",
"structure_string": "Ca1 Mn2 P2\n1.0\n1.897277 -3.286181 0.000000\n1.897277 3.286181 0.000000\n0.000000 0.000000 6.781744\nCa Mn P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.616650 Mn\n0.666667 0.333333 0.383350 Mn\n0.666667 0.333333 0.718005 P\n0.333333 0.666667 0.281995 P\n",
"nsites": 5,
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"elements": [
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"volume": 84.56557569825215,
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"formula_full": "Ca1 Mn2 P2",
"formula_reduced": "Ca(MnP)2",
"formula_anonymous": "AB2C2",
"energy": -34.57545156,
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"updated_at": "2021-11-28T01:35:50.827000Z",
"spacegroup": 164
},
{
"id": "mp-1202659",
"created_at": "2022-09-04T14:42:37.972117Z",
"structure_string": "K4 P8 O32\n1.0\n11.465323 0.000000 0.000000\n0.000000 8.174042 0.000000\n0.000000 4.233562 9.001906\nK P O\n4 8 32\ndirect\n0.876960 0.212818 0.856958 K\n0.376960 0.787182 0.643042 K\n0.123040 0.787182 0.143042 K\n0.623040 0.212818 0.356958 K\n0.721925 0.646605 0.704958 P\n0.221925 0.353395 0.795042 P\n0.278075 0.353395 0.295042 P\n0.778075 0.646605 0.204958 P\n0.569360 0.109117 0.765780 P\n0.069360 0.890883 0.734220 P\n0.430640 0.890883 0.234220 P\n0.930640 0.109117 0.265780 P\n0.710251 0.849195 0.602343 O\n0.210251 0.150805 0.897657 O\n0.289749 0.150805 0.397657 O\n0.789749 0.849195 0.102343 O\n0.790769 0.537664 0.637910 O\n0.290769 0.462336 0.862090 O\n0.209231 0.462336 0.362090 O\n0.709231 0.537664 0.137910 O\n0.592372 0.595345 0.740088 O\n0.092372 0.404655 0.759912 O\n0.407628 0.404655 0.259912 O\n0.907628 0.595345 0.240088 O\n0.796389 0.594247 0.847125 O\n0.296389 0.405753 0.652875 O\n0.203611 0.405753 0.152875 O\n0.703611 0.594247 0.347125 O\n0.498215 0.211141 0.622086 O\n0.998215 0.788859 0.877914 O\n0.501785 0.788859 0.377914 O\n0.001785 0.211141 0.122086 O\n0.501420 0.929651 0.831299 O\n0.001420 0.070349 0.668701 O\n0.498580 0.070349 0.168701 O\n0.998580 0.929651 0.331299 O\n0.698412 0.092594 0.730146 O\n0.198412 0.907406 0.769854 O\n0.301588 0.907406 0.269854 O\n0.801588 0.092594 0.230146 O\n0.584411 0.204605 0.868426 O\n0.084411 0.795395 0.631574 O\n0.415589 0.795395 0.131574 O\n0.915589 0.204605 0.368426 O\n",
"nsites": 44,
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"elements": [
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"P",
"O"
],
"chemical_system": "K-O-P",
"density": 1.8032865057661822,
"density_atomic": 0.052154891209768156,
"volume": 843.640912278601,
"volume_molar": 11.54664619235579,
"formula_full": "K4 P8 O32",
"formula_reduced": "K(PO4)2",
"formula_anonymous": "AB2C8",
"energy": -281.59870732,
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"updated_at": "2021-11-28T01:35:48.912000Z",
"spacegroup": 14
},
{
"id": "mp-1315609",
"created_at": "2022-09-04T14:42:38.088450Z",
"structure_string": "Sr10 Mn2 Fe8 O20\n1.0\n4.072305 0.000118 -3.484793\n-4.072318 0.000115 -3.484810\n0.000000 20.268225 -3.485469\nSr Mn Fe O\n10 2 8 20\ndirect\n0.250025 0.750034 0.499942 Sr\n0.750027 0.250029 0.499944 Sr\n0.450325 0.950319 0.099332 Sr\n0.950321 0.450318 0.099331 Sr\n0.049680 0.549683 0.900663 Sr\n0.549686 0.049679 0.900661 Sr\n0.349963 0.849969 0.300051 Sr\n0.849967 0.349964 0.300050 Sr\n0.149990 0.649995 0.700029 Sr\n0.649987 0.149994 0.700029 Sr\n0.500054 0.500020 0.999882 Mn\n0.000037 0.000027 0.999964 Mn\n0.099865 0.099870 0.800259 Fe\n0.299936 0.299942 0.400131 Fe\n0.699981 0.699982 0.600046 Fe\n0.399874 0.399878 0.200237 Fe\n0.900359 0.900360 0.199251 Fe\n0.600127 0.600125 0.799761 Fe\n0.799845 0.799849 0.400305 Fe\n0.199988 0.199993 0.600024 Fe\n0.249931 0.249936 0.500183 O\n0.749964 0.749968 0.500084 O\n0.762229 0.237940 0.999844 O\n0.237961 0.762224 0.999845 O\n0.449385 0.449384 0.101143 O\n0.951328 0.951321 0.097401 O\n0.048815 0.048810 0.902323 O\n0.550850 0.550850 0.898351 O\n0.350015 0.350018 0.299962 O\n0.849897 0.849900 0.300194 O\n0.150029 0.150035 0.699909 O\n0.649810 0.649814 0.700403 O\n0.651854 0.148323 0.199849 O\n0.148296 0.651824 0.199849 O\n0.347234 0.852581 0.800127 O\n0.852632 0.347292 0.800127 O\n0.549556 0.050350 0.400142 O\n0.050297 0.549510 0.400142 O\n0.450167 0.949705 0.600115 O\n0.949715 0.450185 0.600115 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Mn",
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],
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"density": 5.059704799630395,
"density_atomic": 0.06953408431978295,
"volume": 575.2574495127092,
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"formula_full": "Sr10 Mn2 Fe8 O20",
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"energy": -294.39833257,
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"spacegroup": 69
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{
"id": "mp-850329",
"created_at": "2022-09-04T14:42:38.092975Z",
"structure_string": "Fe8 O6 F10\n1.0\n4.761790 0.000000 0.000000\n-0.076330 7.835066 0.000000\n-0.039485 -2.116783 7.666203\nFe O F\n8 6 10\ndirect\n0.551992 0.866735 0.137935 Fe\n0.448008 0.133265 0.862065 Fe\n0.514592 0.631092 0.398125 Fe\n0.485408 0.368908 0.601875 Fe\n0.000000 0.500000 0.000000 Fe\n0.041844 0.258686 0.239626 Fe\n0.000000 0.000000 0.500000 Fe\n0.958156 0.741314 0.760374 Fe\n0.193490 0.270810 0.023859 O\n0.302128 0.408837 0.397969 O\n0.306537 0.157585 0.644342 O\n0.697872 0.591163 0.602031 O\n0.693463 0.842415 0.355658 O\n0.806510 0.729190 0.976141 O\n0.207832 0.025623 0.255152 F\n0.212346 0.534432 0.772792 F\n0.198318 0.770734 0.548751 F\n0.307302 0.658473 0.164025 F\n0.303804 0.901236 0.899705 F\n0.692698 0.341527 0.835975 F\n0.696196 0.098764 0.100295 F\n0.792168 0.974377 0.744848 F\n0.787654 0.465568 0.227208 F\n0.801682 0.229266 0.451249 F\n",
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"formula_full": "Fe8 O6 F10",
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{
"id": "mp-1183769",
"created_at": "2022-09-04T14:42:38.094428Z",
"structure_string": "Ce6 Tm2\n1.0\n3.484087 -6.034616 0.000000\n3.484087 6.034616 0.000000\n0.000000 0.000000 5.706868\nCe Tm\n6 2\ndirect\n0.167034 0.334068 0.250000 Ce\n0.665932 0.832966 0.250000 Ce\n0.167034 0.832966 0.250000 Ce\n0.832966 0.665932 0.750000 Ce\n0.334068 0.167034 0.750000 Ce\n0.832966 0.167034 0.750000 Ce\n0.333333 0.666667 0.750000 Tm\n0.666667 0.333333 0.250000 Tm\n",
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"formula_full": "Ce6 Tm2",
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"spacegroup": 194
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{
"id": "mp-1374388",
"created_at": "2022-09-04T14:42:38.107980Z",
"structure_string": "Li8 V6 Cr2 O16\n1.0\n5.177037 0.000000 0.000000\n-1.734456 5.726402 0.000000\n-0.863232 -3.371135 10.205674\nLi V Cr O\n8 6 2 16\ndirect\n0.875911 0.563506 0.126308 Li\n0.126940 0.938990 0.873135 Li\n0.624151 0.185591 0.374117 Li\n0.375849 0.814409 0.625883 Li\n0.873060 0.061010 0.126865 Li\n0.124089 0.436494 0.873692 Li\n0.627052 0.691161 0.373558 Li\n0.372948 0.308839 0.626442 Li\n0.498526 0.749573 0.000095 V\n0.249987 0.375461 0.250258 V\n0.000000 0.000000 0.500000 V\n0.501474 0.250427 0.999905 V\n0.750013 0.624539 0.749742 V\n0.000000 0.500000 0.500000 V\n0.250843 0.876920 0.250124 Cr\n0.749157 0.123080 0.749876 Cr\n0.705753 0.155101 0.566072 O\n0.291997 0.339644 0.435944 O\n0.205654 0.408977 0.064944 O\n0.794346 0.591023 0.935056 O\n0.038904 0.962476 0.688190 O\n0.455893 0.787908 0.814368 O\n0.961096 0.037524 0.311810 O\n0.544107 0.212092 0.185632 O\n0.708003 0.660356 0.564056 O\n0.294247 0.844899 0.433928 O\n0.208610 0.910426 0.065449 O\n0.791390 0.089574 0.934551 O\n0.460624 0.286044 0.812575 O\n0.956760 0.541029 0.315811 O\n0.043240 0.458971 0.684189 O\n0.539376 0.713956 0.187425 O\n",
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"density": 3.957999121652522,
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"formula_full": "Li8 V6 Cr2 O16",
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{
"id": "mp-1177849",
"created_at": "2022-09-04T14:42:38.165704Z",
"structure_string": "Li2 Ti1 Cr3 O8\n1.0\n5.914990 -0.030347 -0.021458\n2.931214 5.137705 -0.021458\n2.931214 1.692338 4.851028\nLi Ti Cr O\n2 1 3 8\ndirect\n0.125446 0.125446 0.125446 Li\n0.874554 0.874554 0.874554 Li\n0.500000 0.500000 0.500000 Ti\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.262858 0.262858 0.262858 O\n0.264098 0.264098 0.712048 O\n0.264098 0.712048 0.264098 O\n0.712048 0.264098 0.264098 O\n0.287952 0.735902 0.735902 O\n0.735902 0.287952 0.735902 O\n0.735902 0.735902 0.287952 O\n0.737142 0.737142 0.737143 O\n",
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"formula_full": "Li2 Ti1 Cr3 O8",
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{
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"structure_string": "Ca4 Cr6 O16\n1.0\n3.006782 -5.207900 0.000000\n3.006782 5.207900 0.000000\n0.000000 0.000000 10.562093\nCa Cr O\n4 6 16\ndirect\n0.666667 0.333333 0.023107 Ca\n0.333333 0.666667 0.523107 Ca\n0.666667 0.333333 0.430806 Ca\n0.333333 0.666667 0.930806 Ca\n0.672631 0.836316 0.245490 Cr\n0.836316 0.163684 0.745490 Cr\n0.163684 0.327369 0.245490 Cr\n0.836316 0.672631 0.745490 Cr\n0.327369 0.163684 0.745490 Cr\n0.163684 0.836316 0.245490 Cr\n0.844662 0.155338 0.157716 O\n0.689324 0.844662 0.657716 O\n0.155338 0.310676 0.657716 O\n0.844662 0.689324 0.157716 O\n0.310676 0.155338 0.157716 O\n0.155338 0.844662 0.657716 O\n0.523526 0.476474 0.846931 O\n0.047052 0.523526 0.346931 O\n0.476474 0.952948 0.346931 O\n0.523526 0.047052 0.846931 O\n0.000000 0.000000 0.345469 O\n0.000000 0.000000 0.845469 O\n0.333333 0.666667 0.143708 O\n0.952948 0.476474 0.846931 O\n0.476474 0.523526 0.346931 O\n0.666667 0.333333 0.643708 O\n",
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"elements": [
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],
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"density": 3.6559674770651203,
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"volume": 330.7840505887631,
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"formula_full": "Ca4 Cr6 O16",
"formula_reduced": "Ca2Cr3O8",
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{
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"created_at": "2022-09-04T14:42:38.209190Z",
"structure_string": "Fe8 Si4 O16\n1.0\n4.881874 -0.000045 -0.002436\n-0.000061 6.171743 -0.002201\n-0.005334 -0.003771 10.599716\nFe Si O\n8 4 16\ndirect\n0.986234 0.249876 0.279589 Fe\n0.013766 0.750125 0.720412 Fe\n0.999998 0.499999 0.999999 Fe\n0.000002 0.999999 0.000000 Fe\n0.486183 0.750129 0.220296 Fe\n0.513819 0.249872 0.779705 Fe\n0.500000 0.500001 0.500000 Fe\n0.499999 0.999999 0.500000 Fe\n0.928157 0.750035 0.403562 Si\n0.429536 0.249867 0.096435 Si\n0.071842 0.249965 0.596438 Si\n0.570464 0.750133 0.903565 Si\n0.788699 0.749992 0.547673 O\n0.289277 0.249735 0.952625 O\n0.211302 0.250008 0.452327 O\n0.710722 0.750265 0.047375 O\n0.233747 0.750330 0.907743 O\n0.735297 0.250028 0.591480 O\n0.766253 0.249671 0.092256 O\n0.264704 0.749972 0.408520 O\n0.212043 0.463727 0.665307 O\n0.713015 0.536889 0.835015 O\n0.787985 0.963690 0.334748 O\n0.287648 0.036824 0.165197 O\n0.787955 0.536275 0.334693 O\n0.286984 0.463110 0.164985 O\n0.212015 0.036312 0.665253 O\n0.712354 0.963175 0.834803 O\n",
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"elements": [
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],
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"density": 4.2380636680361405,
"density_atomic": 0.08767374681595774,
"volume": 319.3658423059848,
"volume_molar": 6.8688073439378705,
"formula_full": "Fe8 Si4 O16",
"formula_reduced": "Fe2SiO4",
"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:35:51.121000Z",
"spacegroup": 62
},
{
"id": "mp-1094126",
"created_at": "2022-09-04T14:42:38.233038Z",
"structure_string": "Sm2 Fe2 O5\n1.0\n3.898704 0.000000 0.000000\n0.054520 4.165845 0.000000\n0.329240 0.454781 7.981057\nSm Fe O\n2 2 5\ndirect\n0.016217 0.995942 0.965245 Sm\n0.968450 0.914273 0.426498 Sm\n0.492530 0.448588 0.240968 Fe\n0.526058 0.515829 0.752043 Fe\n0.990437 0.436162 0.277097 O\n0.006773 0.512018 0.848455 O\n0.465073 0.678330 0.503987 O\n0.505567 0.971790 0.182320 O\n0.528886 0.027079 0.803386 O\n",
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"volume": 129.62351174391148,
"volume_molar": 8.673455928081644,
"formula_full": "Sm2 Fe2 O5",
"formula_reduced": "Sm2Fe2O5",
"formula_anonymous": "A2B2C5",
"energy": -74.6243872,
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"updated_at": "2021-11-28T01:35:51.021000Z",
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}
]
}