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{
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{
"id": "mp-1225456",
"created_at": "2022-09-04T14:39:05.511453Z",
"structure_string": "Er1 Ti1 Fe11 N1\n1.0\n0.000000 0.000000 4.777524\n-4.309147 4.273705 2.388762\n-4.309147 -4.273705 -2.388762\nEr Ti Fe N\n1 1 11 1\ndirect\n0.006732 0.993268 0.006732 Er\n0.635015 0.364985 0.635015 Ti\n0.725829 0.774171 0.225829 Fe\n0.277445 0.222555 0.777445 Fe\n0.497388 0.780001 0.774777 Fe\n0.497388 0.225223 0.219999 Fe\n0.499961 0.997472 0.498579 Fe\n0.001146 0.997472 0.498579 Fe\n0.499961 0.501421 0.002528 Fe\n0.001146 0.501421 0.002528 Fe\n0.356984 0.643016 0.356984 Fe\n0.999822 0.359121 0.358764 Fe\n0.999822 0.641236 0.640879 Fe\n0.501361 0.998639 0.001361 N\n",
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],
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"formula_full": "Er1 Ti1 Fe11 N1",
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{
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"structure_string": "Lu4 Ni4 O12\n1.0\n5.101045 0.000000 0.000000\n0.000000 5.629498 0.000000\n0.000000 0.000000 7.318465\nLu Ni O\n4 4 12\ndirect\n0.527141 0.587162 0.250000 Lu\n0.972859 0.087162 0.250000 Lu\n0.472859 0.412838 0.750000 Lu\n0.027141 0.912838 0.750000 Lu\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.379341 0.961331 0.250000 O\n0.120659 0.461331 0.250000 O\n0.620659 0.038669 0.750000 O\n0.879341 0.538669 0.750000 O\n0.805719 0.814613 0.058179 O\n0.694281 0.314613 0.441821 O\n0.194281 0.185387 0.558179 O\n0.305719 0.685387 0.941821 O\n0.194281 0.185387 0.941821 O\n0.305719 0.685387 0.558179 O\n0.805719 0.814613 0.441821 O\n0.694281 0.314613 0.058179 O\n",
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"elements": [
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"density": 8.901911675674958,
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"formula_full": "Lu4 Ni4 O12",
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"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:34:25.910000Z",
"spacegroup": 62
},
{
"id": "mp-1179324",
"created_at": "2022-09-04T14:39:05.633674Z",
"structure_string": "Ti6 V4 O18\n1.0\n2.710372 9.288198 0.000000\n-2.710372 9.288198 0.000000\n0.000000 1.245984 6.800675\nTi V O\n6 4 18\ndirect\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.117938 0.278988 0.464547 Ti\n0.721012 0.882062 0.035453 Ti\n0.882062 0.721012 0.535453 Ti\n0.278988 0.117938 0.964547 Ti\n0.610767 0.535225 0.610881 V\n0.464775 0.389233 0.889119 V\n0.389233 0.464775 0.389119 V\n0.535225 0.610767 0.110881 V\n0.959656 0.223573 0.512502 O\n0.776427 0.040344 0.987498 O\n0.040344 0.776427 0.487498 O\n0.223573 0.959656 0.012502 O\n0.793770 0.591661 0.564241 O\n0.408339 0.206230 0.935759 O\n0.206230 0.408339 0.435759 O\n0.591661 0.793770 0.064241 O\n0.613462 0.300624 0.612762 O\n0.699376 0.386538 0.887238 O\n0.386538 0.699376 0.387238 O\n0.300624 0.613462 0.112762 O\n0.906599 0.702129 0.808344 O\n0.297871 0.093401 0.691656 O\n0.093401 0.297871 0.191656 O\n0.702129 0.906599 0.308344 O\n0.185383 0.814617 0.750000 O\n0.814617 0.185383 0.250000 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.7776377534605126,
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"volume": 342.40680187623764,
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"formula_full": "Ti6 V4 O18",
"formula_reduced": "Ti3V2O9",
"formula_anonymous": "A2B3C9",
"energy": -254.38598161,
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"spacegroup": 15
},
{
"id": "mp-1573669",
"created_at": "2022-09-04T14:39:05.558726Z",
"structure_string": "Ca10 Sc4 Co4 O24\n1.0\n-0.337426 6.419424 -0.220565\n-6.489769 0.106233 6.761508\n6.380429 0.000842 6.100091\nCa Sc Co O\n10 4 4 24\ndirect\n0.614464 0.317904 0.566093 Ca\n0.618599 0.815741 0.067363 Ca\n0.739379 0.135355 0.245695 Ca\n0.742899 0.632473 0.745024 Ca\n0.120492 0.186162 0.571802 Ca\n0.121126 0.684241 0.075446 Ca\n0.892657 0.808950 0.434411 Ca\n0.887887 0.314510 0.934377 Ca\n0.253497 0.863947 0.742951 Ca\n0.254253 0.368163 0.244044 Ca\n0.247443 0.001308 0.251197 Sc\n0.251504 0.499150 0.749481 Sc\n0.745793 0.002135 0.751804 Sc\n0.742835 0.503512 0.253814 Sc\n0.502444 0.500920 0.996593 Co\n0.002621 0.496545 0.501066 Co\n0.502154 0.995962 0.497856 Co\n0.006247 0.000309 0.997857 Co\n0.072982 0.658879 0.628685 O\n0.068644 0.161882 0.130699 O\n0.207560 0.949032 0.480913 O\n0.211720 0.449287 0.979188 O\n0.911357 0.335067 0.380936 O\n0.912350 0.832029 0.879521 O\n0.787316 0.068317 0.520157 O\n0.785404 0.566530 0.021236 O\n0.722865 0.557833 0.484413 O\n0.724348 0.057007 0.984548 O\n0.458321 0.100839 0.674067 O\n0.458090 0.602744 0.174937 O\n0.960140 0.891450 0.198008 O\n0.960518 0.398130 0.690604 O\n0.409240 0.172985 0.366069 O\n0.412009 0.666190 0.874035 O\n0.030933 0.094924 0.801793 O\n0.030105 0.589826 0.309739 O\n0.602853 0.837875 0.631929 O\n0.600734 0.344890 0.124333 O\n0.551755 0.913916 0.309080 O\n0.555369 0.413741 0.807951 O\n0.278111 0.419583 0.526340 O\n0.277723 0.921390 0.025572 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
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"Sc",
"Co",
"O"
],
"chemical_system": "Ca-Co-O-Sc",
"density": 3.753568966615683,
"density_atomic": 0.07909459680763593,
"volume": 531.0097237381106,
"volume_molar": 7.613845955427655,
"formula_full": "Ca10 Sc4 Co4 O24",
"formula_reduced": "Ca5Sc2(CoO6)2",
"formula_anonymous": "A2B2C5D12",
"energy": -311.52043416000004,
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},
{
"id": "mp-727209",
"created_at": "2022-09-04T14:39:05.516517Z",
"structure_string": "Ba2 Al2 O10\n1.0\n-5.799773 0.000000 0.000000\n1.904606 6.306911 0.000000\n-0.004580 -1.552405 -6.703054\nBa Al O\n2 2 10\ndirect\n0.267678 0.039755 0.266177 Ba\n0.732322 0.960245 0.733823 Ba\n0.368319 0.359249 0.838278 Al\n0.631681 0.640751 0.161722 Al\n0.135202 0.256671 0.001175 O\n0.864798 0.743329 0.998825 O\n0.174534 0.294432 0.604129 O\n0.825466 0.705568 0.395871 O\n0.545896 0.273706 0.631695 O\n0.454104 0.726294 0.368305 O\n0.239852 0.033803 0.734116 O\n0.760148 0.966197 0.265884 O\n0.462368 0.657027 0.931680 O\n0.537632 0.342973 0.068320 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Al-Ba-O",
"density": 3.3091159855622263,
"density_atomic": 0.05709888389806638,
"volume": 245.1886804826688,
"volume_molar": 10.546862475894974,
"formula_full": "Ba2 Al2 O10",
"formula_reduced": "BaAlO5",
"formula_anonymous": "ABC5",
"energy": -85.15431058,
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"spacegroup": 2
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{
"id": "mp-777153",
"created_at": "2022-09-04T14:39:05.580696Z",
"structure_string": "Li4 Fe4 Ni2 O12\n1.0\n2.523948 -4.373081 0.000000\n2.523948 4.373081 0.000000\n0.000000 0.000000 10.158643\nLi Fe Ni O\n4 4 2 12\ndirect\n0.158804 0.658804 0.250000 Li\n0.341196 0.841196 0.750000 Li\n0.658804 0.158804 0.250000 Li\n0.841196 0.341196 0.750000 Li\n0.335770 0.664230 0.000000 Fe\n0.164230 0.835770 0.500000 Fe\n0.835770 0.164230 0.500000 Fe\n0.664230 0.335770 0.000000 Fe\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.144331 0.507392 0.604562 O\n0.855669 0.492608 0.395438 O\n0.007392 0.644331 0.895438 O\n0.355669 0.992608 0.104562 O\n0.648643 0.648643 0.098099 O\n0.851357 0.851357 0.598099 O\n0.148643 0.148643 0.401901 O\n0.492608 0.855669 0.395438 O\n0.351357 0.351357 0.901901 O\n0.644331 0.007392 0.895438 O\n0.992608 0.355669 0.104562 O\n0.507392 0.144331 0.604562 O\n",
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"formula_full": "Li4 Fe4 Ni2 O12",
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},
{
"id": "mp-1388646",
"created_at": "2022-09-04T14:39:05.498720Z",
"structure_string": "Zn2 Fe4 O8\n1.0\n5.202381 -0.012977 -2.985318\n-3.461326 4.908785 -0.019634\n-0.008244 0.009214 5.989486\nZn Fe O\n2 4 8\ndirect\n0.254517 0.127346 0.881605 Zn\n0.745481 0.872657 0.118424 Zn\n0.500029 0.000058 0.499989 Fe\n0.500034 0.499972 0.499997 Fe\n0.999994 0.499998 0.999994 Fe\n0.999920 0.499959 0.499955 Fe\n0.017976 0.735092 0.252311 O\n0.476156 0.738306 0.715777 O\n0.472689 0.736095 0.255419 O\n0.982195 0.717112 0.748729 O\n0.527296 0.263893 0.744567 O\n0.523909 0.261726 0.284317 O\n0.017798 0.282876 0.251252 O\n0.982009 0.264909 0.747666 O\n",
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],
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"formula_full": "Zn2 Fe4 O8",
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"energy": -100.2046983,
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{
"id": "mp-1047910",
"created_at": "2022-09-04T14:39:05.530456Z",
"structure_string": "Ba4 Zn4 Cr4 F28\n1.0\n10.065830 0.000000 0.000000\n0.000000 5.672034 0.000000\n0.000000 0.523069 9.700835\nBa Zn Cr F\n4 4 4 28\ndirect\n0.320183 0.739304 0.498851 Ba\n0.820183 0.260696 0.001149 Ba\n0.679817 0.260696 0.501149 Ba\n0.179817 0.739304 0.998851 Ba\n0.399065 0.303698 0.810905 Zn\n0.899065 0.696302 0.689095 Zn\n0.100935 0.303698 0.310905 Zn\n0.600935 0.696302 0.189095 Zn\n0.612825 0.804786 0.812764 Cr\n0.387175 0.195214 0.187236 Cr\n0.887175 0.804786 0.312764 Cr\n0.112825 0.195214 0.687236 Cr\n0.443840 0.891555 0.122205 F\n0.049186 0.638829 0.370152 F\n0.706413 0.524324 0.751977 F\n0.293587 0.475676 0.248023 F\n0.457744 0.110766 0.366306 F\n0.808250 0.739267 0.497556 F\n0.775836 0.975928 0.752895 F\n0.957744 0.889234 0.133694 F\n0.450814 0.638829 0.870152 F\n0.206413 0.475676 0.748023 F\n0.056160 0.891555 0.622205 F\n0.556160 0.108445 0.877795 F\n0.275836 0.024072 0.747105 F\n0.957216 0.612033 0.875859 F\n0.542256 0.889234 0.633694 F\n0.042256 0.110766 0.866306 F\n0.224164 0.024072 0.247105 F\n0.943840 0.108445 0.377795 F\n0.457216 0.387967 0.624141 F\n0.950814 0.361171 0.629848 F\n0.042784 0.387967 0.124141 F\n0.724164 0.975928 0.252895 F\n0.542784 0.612033 0.375859 F\n0.308250 0.260733 0.002444 F\n0.191750 0.260733 0.502444 F\n0.691750 0.739267 0.997556 F\n0.549186 0.361171 0.129848 F\n0.793587 0.524324 0.251977 F\n",
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"volume": 553.8568542472825,
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"formula_full": "Ba4 Zn4 Cr4 F28",
"formula_reduced": "BaZnCrF7",
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{
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"created_at": "2022-09-04T14:39:05.533495Z",
"structure_string": "Ca1 Mn6 O5 F7\n1.0\n-4.410763 4.719089 3.070494\n0.858115 5.758449 -3.230321\n-5.161013 -0.838061 -3.037371\nCa Mn O F\n1 6 5 7\ndirect\n0.650718 0.847699 0.359955 Ca\n0.842843 0.590459 0.757339 Mn\n0.672834 0.357577 0.331804 Mn\n0.320494 0.623555 0.746563 Mn\n0.159313 0.312477 0.322926 Mn\n0.496488 0.078677 0.954788 Mn\n0.993248 0.041935 0.943756 Mn\n0.611320 0.584754 0.592975 O\n0.971146 0.246072 0.187608 O\n0.708476 0.102689 0.093139 O\n0.021968 0.764080 0.832074 O\n0.355368 0.046190 0.246179 O\n0.653768 0.066428 0.642561 F\n0.331073 0.392537 0.984441 F\n0.303580 0.966240 0.826459 F\n0.353080 0.407473 0.459752 F\n0.651131 0.616665 0.087268 F\n0.002936 0.271959 0.680828 F\n0.983548 0.609616 0.387084 F\n",
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"formula_full": "Ca1 Mn6 O5 F7",
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{
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"structure_string": "Mg1 Cu1 P4 Ru2 O14\n1.0\n4.982862 -0.118641 0.274295\n-1.985673 -6.512673 0.312995\n-0.156315 0.235110 -8.566573\nMg Cu P Ru O\n1 1 4 2 14\ndirect\n0.903921 0.884155 0.648606 Mg\n0.025013 0.159412 0.383922 Cu\n0.381190 0.723795 0.835119 P\n0.600401 0.261655 0.188680 P\n0.993257 0.663178 0.292603 P\n0.004501 0.328702 0.724360 P\n0.499140 0.493357 0.508654 Ru\n0.990646 0.992110 0.011229 Ru\n0.108102 0.843899 0.199920 O\n0.879287 0.132945 0.803358 O\n0.499913 0.741313 0.671726 O\n0.500887 0.247214 0.355129 O\n0.231282 0.484815 0.848525 O\n0.758884 0.498126 0.173881 O\n0.149428 0.837241 0.830714 O\n0.823538 0.137673 0.181917 O\n0.207570 0.556531 0.347931 O\n0.801776 0.441950 0.667145 O\n0.599128 0.785413 0.972472 O\n0.376968 0.201715 0.052095 O\n0.178756 0.256328 0.596058 O\n0.833633 0.726623 0.432517 O\n",
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{
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"created_at": "2022-09-04T14:39:05.497769Z",
"structure_string": "Ce10 U1 S16\n1.0\n8.487559 0.000000 0.000000\n0.000000 8.487559 0.000000\n0.000000 0.000000 8.466998\nCe U S\n10 1 16\ndirect\n0.875178 0.755329 0.862306 Ce\n0.244671 0.875178 0.137694 Ce\n0.500000 0.000000 0.753372 Ce\n0.124822 0.244671 0.862306 Ce\n0.755329 0.124822 0.137694 Ce\n0.366477 0.245523 0.380341 Ce\n0.754477 0.366477 0.619659 Ce\n0.000000 0.500000 0.246628 Ce\n0.245523 0.633523 0.619659 Ce\n0.633523 0.754477 0.380341 Ce\n0.500000 0.500000 0.000000 U\n0.332653 0.921497 0.455679 S\n0.569224 0.819606 0.051890 S\n0.921063 0.818503 0.186783 S\n0.430776 0.180394 0.051890 S\n0.078937 0.181497 0.186783 S\n0.181497 0.921063 0.813217 S\n0.667347 0.078503 0.455679 S\n0.818503 0.078937 0.813217 S\n0.819606 0.430776 0.948110 S\n0.078503 0.332653 0.544321 S\n0.426048 0.328172 0.704580 S\n0.921497 0.667347 0.544321 S\n0.573952 0.671828 0.704580 S\n0.180394 0.569224 0.948110 S\n0.671828 0.426048 0.295420 S\n0.328172 0.573952 0.295420 S\n",
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"elements": [
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],
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"density": 5.859256204902534,
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"formula_full": "Ce10 U1 S16",
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"spacegroup": 81
},
{
"id": "mp-758297",
"created_at": "2022-09-04T14:39:05.657346Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n5.016637 0.000000 0.000000\n0.000000 6.292249 0.000000\n0.000000 0.000000 10.991970\nLi Ni P O\n4 4 4 16\ndirect\n0.247779 0.014242 0.166740 Li\n0.747779 0.514242 0.333260 Li\n0.247779 0.485758 0.666740 Li\n0.747779 0.985758 0.833260 Li\n0.740505 0.279825 0.080989 Ni\n0.240505 0.779825 0.419011 Ni\n0.740505 0.220175 0.580989 Ni\n0.240505 0.720175 0.919011 Ni\n0.250834 0.515826 0.175238 P\n0.750834 0.015826 0.324762 P\n0.250834 0.984174 0.675238 P\n0.750834 0.484174 0.824762 P\n0.188200 0.713910 0.094195 O\n0.124174 0.312425 0.118882 O\n0.638477 0.050251 0.194843 O\n0.556124 0.487500 0.181608 O\n0.056124 0.987500 0.318392 O\n0.138477 0.550251 0.305157 O\n0.624174 0.812425 0.381118 O\n0.688200 0.213910 0.405805 O\n0.188200 0.786090 0.594195 O\n0.124174 0.187575 0.618882 O\n0.638477 0.449749 0.694843 O\n0.556124 0.012500 0.681608 O\n0.056124 0.512500 0.818392 O\n0.138477 0.949749 0.805157 O\n0.624174 0.687575 0.881118 O\n0.688200 0.286090 0.905805 O\n",
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],
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"formula_full": "Li4 Ni4 P4 O16",
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}
]
}