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{
"id": "mp-1245400",
"created_at": "2022-09-04T14:45:15.807082Z",
"structure_string": "Mn4 C6 N12\n1.0\n9.837879 -0.323086 -0.227788\n1.588664 5.047081 0.000000\n-26.348277 8.293616 5.210790\nMn C N\n4 6 12\ndirect\n0.995224 0.001919 0.164280 Mn\n0.995224 0.002857 0.664280 Mn\n0.004732 0.998104 0.835734 Mn\n0.004732 0.997164 0.335734 Mn\n0.960867 0.688590 0.069147 C\n0.000116 0.677000 0.750054 C\n0.039037 0.649445 0.430841 C\n0.960867 0.350543 0.569147 C\n0.039037 0.311518 0.930841 C\n0.000116 0.322884 0.250054 C\n0.875947 0.759010 0.084173 N\n0.140223 0.614130 0.839923 N\n0.989432 0.637058 0.457658 N\n0.875947 0.365044 0.584173 N\n0.989432 0.373509 0.957658 N\n0.140223 0.245647 0.339923 N\n0.124329 0.240958 0.915934 N\n0.859915 0.385670 0.160129 N\n0.010180 0.363168 0.542228 N\n0.124329 0.634713 0.415934 N\n0.010180 0.626651 0.042228 N\n0.859915 0.754416 0.660129 N\n",
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{
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"structure_string": "Ba1 Pa1 O3\n1.0\n4.510921 0.000000 0.000000\n0.000000 4.510921 0.000000\n0.000000 0.000000 4.510921\nBa Pa O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Pa\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n",
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"formula_full": "Ba1 Pa1 O3",
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},
{
"id": "mp-1227920",
"created_at": "2022-09-04T14:46:17.559178Z",
"structure_string": "Ba2 La4 Ti2 Cr4 O18\n1.0\n0.000000 3.988836 3.988762\n0.000003 -3.915098 7.903764\n7.917524 -0.000003 0.000002\nBa La Ti Cr O\n2 4 2 4 18\ndirect\n0.000001 0.000001 0.000002 Ba\n0.000001 0.000002 0.499998 Ba\n0.328486 0.342990 0.000001 La\n0.328497 0.342989 0.499991 La\n0.671503 0.657015 0.000002 La\n0.671486 0.657019 0.500012 La\n0.500001 0.000006 0.249999 Ti\n0.500001 0.999998 0.749999 Ti\n0.832972 0.334023 0.749999 Cr\n0.167030 0.665972 0.250003 Cr\n0.832978 0.334051 0.250006 Cr\n0.167017 0.665958 0.749998 Cr\n0.500003 0.999997 0.000000 O\n0.500001 0.999997 0.500000 O\n0.000011 0.500006 0.250000 O\n0.999990 0.499995 0.749997 O\n0.499994 0.500004 0.249998 O\n0.500001 0.499995 0.749996 O\n0.174804 0.650424 0.000000 O\n0.174812 0.650425 0.499998 O\n0.825191 0.349576 0.000001 O\n0.825195 0.349572 0.500001 O\n0.350206 0.827167 0.250000 O\n0.350205 0.827163 0.750000 O\n0.649803 0.172833 0.250000 O\n0.649799 0.172825 0.749998 O\n0.822604 0.827149 0.250002 O\n0.822606 0.827150 0.749999 O\n0.177397 0.172852 0.250000 O\n0.177403 0.172848 0.750001 O\n",
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"density": 6.326085923111364,
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"volume": 373.25751646422145,
"volume_molar": 7.492697679585197,
"formula_full": "Ba2 La4 Ti2 Cr4 O18",
"formula_reduced": "BaLa2TiCr2O9",
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"energy": -264.76520996,
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"spacegroup": 65
},
{
"id": "mp-1225184",
"created_at": "2022-09-04T14:43:56.919472Z",
"structure_string": "Er1 Fe10 Re2\n1.0\n0.000000 0.000000 4.696428\n-4.291995 4.238800 2.348214\n-4.291995 -4.238800 -2.348214\nEr Fe Re\n1 10 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.719596 0.780404 0.219596 Fe\n0.280404 0.219596 0.780404 Fe\n0.500000 0.772482 0.772482 Fe\n0.500000 0.227518 0.227518 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.640944 0.359056 0.640944 Fe\n0.359056 0.640944 0.359056 Fe\n0.000000 0.357132 0.357132 Re\n0.000000 0.642868 0.642868 Re\n",
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"formula_full": "Er1 Fe10 Re2",
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"updated_at": "2021-11-28T01:36:23.988000Z",
"spacegroup": 71
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{
"id": "mp-1200746",
"created_at": "2022-09-04T14:40:10.880281Z",
"structure_string": "Dy8 V4 O20\n1.0\n7.060468 0.000000 0.000000\n0.000000 6.799651 0.000000\n0.000000 1.760079 9.221578\nDy V O\n8 4 20\ndirect\n0.642635 0.988699 0.849855 Dy\n0.142635 0.511301 0.150145 Dy\n0.357365 0.011301 0.150145 Dy\n0.857365 0.488699 0.849855 Dy\n0.620516 0.764668 0.529482 Dy\n0.120516 0.735332 0.470518 Dy\n0.379484 0.235332 0.470518 Dy\n0.879484 0.264668 0.529482 Dy\n0.098807 0.988624 0.803833 V\n0.598807 0.511376 0.196167 V\n0.901193 0.011376 0.196167 V\n0.401193 0.488624 0.803833 V\n0.383888 0.924438 0.392518 O\n0.883888 0.575562 0.607482 O\n0.616112 0.075562 0.607482 O\n0.116112 0.424438 0.392518 O\n0.919281 0.193672 0.778720 O\n0.419281 0.306328 0.221280 O\n0.080719 0.806328 0.221280 O\n0.580719 0.693672 0.778720 O\n0.141609 0.026646 0.603955 O\n0.641609 0.473354 0.396045 O\n0.858391 0.973354 0.396045 O\n0.358391 0.526646 0.603955 O\n0.924509 0.808536 0.875066 O\n0.424509 0.691464 0.124934 O\n0.075491 0.191464 0.124934 O\n0.575491 0.308536 0.875066 O\n0.316191 0.005035 0.898863 O\n0.816191 0.494965 0.101137 O\n0.683809 0.994965 0.101137 O\n0.183809 0.505035 0.898863 O\n",
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"formula_full": "Dy8 V4 O20",
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},
{
"id": "mp-1224438",
"created_at": "2022-09-04T14:40:23.248134Z",
"structure_string": "Hf4 Nb4 Si4\n1.0\n-2.689125 -4.738978 0.000000\n-5.448619 0.040627 0.000000\n0.000000 0.000000 -8.376111\nHf Nb Si\n4 4 4\ndirect\n0.332549 0.332575 0.552334 Hf\n0.663267 0.663264 0.438068 Hf\n0.663267 0.663264 0.061932 Hf\n0.332549 0.332575 0.947666 Hf\n0.000084 0.000074 0.475718 Nb\n0.000084 0.000074 0.024282 Nb\n0.831890 0.338127 0.750000 Nb\n0.338147 0.831869 0.750000 Nb\n0.833903 0.833889 0.750000 Si\n0.187938 0.629643 0.250000 Si\n0.629638 0.187939 0.250000 Si\n0.186685 0.186708 0.250000 Si\n",
"nsites": 12,
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],
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"volume": 217.19370284866108,
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"formula_full": "Hf4 Nb4 Si4",
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"energy": -105.90754688,
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{
"id": "mp-1225972",
"created_at": "2022-09-04T14:48:25.954124Z",
"structure_string": "Er8 Mn3 Mo5 O28\n1.0\n3.757640 6.442340 0.000000\n-3.757640 6.442340 0.000000\n0.000000 2.099398 11.441948\nEr Mn Mo O\n8 3 5 28\ndirect\n0.738569 0.506494 0.243016 Er\n0.493506 0.261431 0.756984 Er\n0.254384 0.505253 0.250243 Er\n0.494747 0.745616 0.749757 Er\n0.012559 0.752410 0.725753 Er\n0.247590 0.987441 0.274247 Er\n0.996319 0.243507 0.785210 Er\n0.756493 0.003681 0.214790 Er\n0.578260 0.421740 0.000000 Mn\n0.409404 0.590596 0.500000 Mn\n0.140348 0.859652 0.000000 Mn\n0.863680 0.634922 0.495541 Mo\n0.365078 0.136320 0.504459 Mo\n0.127902 0.370577 0.009745 Mo\n0.629423 0.872098 0.990255 Mo\n0.858998 0.141002 0.500000 Mo\n0.826406 0.559193 0.042058 O\n0.440807 0.173594 0.957942 O\n0.174152 0.439368 0.460486 O\n0.560632 0.825848 0.539514 O\n0.952490 0.832926 0.530372 O\n0.167074 0.047510 0.469628 O\n0.060238 0.167002 0.978027 O\n0.832998 0.939762 0.021973 O\n0.117815 0.852750 0.169102 O\n0.147250 0.882185 0.830897 O\n0.873257 0.134943 0.333798 O\n0.865057 0.126743 0.666202 O\n0.761844 0.445103 0.462667 O\n0.554897 0.238156 0.537333 O\n0.238008 0.544522 0.038213 O\n0.455478 0.761992 0.961787 O\n0.453005 0.123077 0.339666 O\n0.876923 0.546995 0.660334 O\n0.555317 0.866493 0.166219 O\n0.133507 0.444683 0.833781 O\n0.877452 0.692915 0.323203 O\n0.307085 0.122548 0.676797 O\n0.109424 0.314124 0.190849 O\n0.685876 0.890576 0.809151 O\n0.651599 0.408446 0.829042 O\n0.591554 0.348401 0.170958 O\n0.353877 0.591284 0.672257 O\n0.408716 0.646123 0.327743 O\n",
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{
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"structure_string": "Cr12 N24\n1.0\n5.362504 0.000000 0.000000\n0.000000 9.299043 0.000000\n0.000000 0.000000 11.404172\nCr N\n12 24\ndirect\n0.750000 0.500000 0.714620 Cr\n0.750000 0.000000 0.214620 Cr\n0.250000 0.500000 0.285380 Cr\n0.250000 0.000000 0.785380 Cr\n0.938816 0.704824 0.083731 Cr\n0.561184 0.295176 0.083731 Cr\n0.561184 0.204824 0.583731 Cr\n0.938816 0.795176 0.583731 Cr\n0.061184 0.204824 0.416269 Cr\n0.438816 0.795176 0.416269 Cr\n0.438816 0.704824 0.916269 Cr\n0.061184 0.295176 0.916269 Cr\n0.857762 0.327569 0.030818 N\n0.642238 0.672431 0.030818 N\n0.642238 0.827569 0.530818 N\n0.857762 0.172431 0.530818 N\n0.142238 0.827569 0.469182 N\n0.357762 0.172431 0.469182 N\n0.357762 0.327569 0.969182 N\n0.142238 0.672431 0.969182 N\n0.952495 0.095865 0.300796 N\n0.547505 0.904135 0.300796 N\n0.547505 0.595865 0.800796 N\n0.952495 0.404135 0.800796 N\n0.073092 0.380743 0.371275 N\n0.426908 0.619257 0.371275 N\n0.426908 0.880743 0.871275 N\n0.073092 0.119257 0.871275 N\n0.926908 0.880743 0.128725 N\n0.573092 0.119257 0.128725 N\n0.573092 0.380743 0.628725 N\n0.926908 0.619257 0.628725 N\n0.047505 0.595865 0.199204 N\n0.452495 0.404135 0.199204 N\n0.452495 0.095865 0.699204 N\n0.047505 0.904135 0.699204 N\n",
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{
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{
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"structure_string": "Cr32 O48\n1.0\n10.109472 -0.103210 -0.386977\n-0.110463 9.593091 0.041097\n-0.391208 0.033533 9.702881\nCr O\n32 48\ndirect\n0.625768 0.525695 0.440800 Cr\n0.589784 0.164374 0.501794 Cr\n0.727154 0.135509 0.867374 Cr\n0.330949 0.948811 0.483147 Cr\n0.569903 0.372025 0.162956 Cr\n0.716332 0.089772 0.155923 Cr\n0.417059 0.900405 0.847211 Cr\n0.925748 0.713012 0.489908 Cr\n0.383197 0.664259 0.667073 Cr\n0.639353 0.706139 0.934832 Cr\n0.866017 0.617004 0.756031 Cr\n0.067369 0.354671 0.294784 Cr\n0.693172 0.827412 0.292435 Cr\n0.830471 0.525298 0.128610 Cr\n0.897071 0.818456 0.002318 Cr\n0.826786 0.286392 0.654749 Cr\n0.655681 0.902608 0.661088 Cr\n0.074698 0.355402 0.833746 Cr\n0.896967 0.008996 0.485654 Cr\n0.339892 0.571767 0.966223 Cr\n0.407541 0.852122 0.146584 Cr\n0.124420 0.861460 0.733424 Cr\n0.012733 0.082841 0.955235 Cr\n0.801327 0.300703 0.354859 Cr\n0.545930 0.363690 0.886808 Cr\n0.339526 0.397084 0.614505 Cr\n0.100515 0.625747 0.090990 Cr\n0.150618 0.144303 0.612312 Cr\n0.273351 0.173654 0.063449 Cr\n0.369850 0.603723 0.359439 Cr\n0.113661 0.945606 0.271070 Cr\n0.327400 0.282059 0.352563 Cr\n0.178725 0.340818 0.676007 O\n0.279644 0.990632 0.678438 O\n0.925840 0.610982 0.971025 O\n0.828777 0.015566 0.009739 O\n0.896448 0.303169 0.186804 O\n0.823070 0.990465 0.291758 O\n0.044131 0.895064 0.901280 O\n0.756604 0.728099 0.118890 O\n0.753931 0.085537 0.597775 O\n0.019398 0.015647 0.652604 O\n0.033959 0.799518 0.156721 O\n0.199385 0.129497 0.421520 O\n0.628514 0.205089 0.293784 O\n0.117482 0.076127 0.125421 O\n0.311500 0.749208 0.497879 O\n0.162608 0.502118 0.946814 O\n0.471997 0.745870 0.992383 O\n0.036929 0.871585 0.432846 O\n0.549210 0.695577 0.338725 O\n0.664520 0.295913 0.758532 O\n0.948590 0.240131 0.483760 O\n0.641459 0.226424 0.016430 O\n0.235317 0.437336 0.421573 O\n0.912054 0.209421 0.832582 O\n0.782444 0.839631 0.496601 O\n0.465398 0.431862 0.306658 O\n0.008310 0.709019 0.670973 O\n0.277553 0.743871 0.813006 O\n0.167157 0.187646 0.895528 O\n0.462993 0.540466 0.542147 O\n0.523661 0.971875 0.511030 O\n0.579795 0.012676 0.806738 O\n0.775425 0.789424 0.823219 O\n0.358581 0.996356 0.007321 O\n0.585318 0.941343 0.173211 O\n0.292982 0.662109 0.155964 O\n0.411539 0.492954 0.793335 O\n0.413414 0.356692 0.027120 O\n0.309586 0.942291 0.282785 O\n0.215205 0.320565 0.186658 O\n0.722356 0.469344 0.277425 O\n0.005845 0.540580 0.242198 O\n0.636552 0.507491 0.006215 O\n0.694350 0.340696 0.507918 O\n0.535030 0.761997 0.741552 O\n0.787678 0.589210 0.557653 O\n0.932711 0.442432 0.729562 O\n0.422586 0.245974 0.529805 O\n",
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"elements": [
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],
"chemical_system": "Cr-O",
"density": 4.29857419923411,
"density_atomic": 0.08515873010413144,
"volume": 939.4221814037928,
"volume_molar": 7.071665761849869,
"formula_full": "Cr32 O48",
"formula_reduced": "Cr2O3",
"formula_anonymous": "A2B3",
"energy": -706.0869142199999,
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"formation_energy": null,
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"energy_uncorrected": -609.14291422,
"band_gap": 0.7144000000000004,
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"total_magnetization": 95.9988702,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.170000Z",
"spacegroup": 1
},
{
"id": "mp-1095043",
"created_at": "2022-09-04T14:45:57.261707Z",
"structure_string": "Sc3 Os1 C4\n1.0\n-1.670808 2.249706 6.206858\n1.670808 -2.249706 6.206858\n1.670808 2.249706 -6.206858\nSc Os C\n3 1 4\ndirect\n0.500000 0.500000 0.000000 Sc\n0.809222 0.309222 0.500000 Sc\n0.190778 0.690778 0.500000 Sc\n0.000000 0.000000 0.000000 Os\n0.211678 0.872249 0.339430 C\n0.788322 0.127751 0.660570 C\n0.467181 0.127751 0.339430 C\n0.532819 0.872249 0.660570 C\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "C-Os-Sc",
"density": 6.639531180894549,
"density_atomic": 0.08572468013086348,
"volume": 93.32201634100653,
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"formula_full": "Sc3 Os1 C4",
"formula_reduced": "Sc3OsC4",
"formula_anonymous": "AB3C4",
"energy": -70.61177378,
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"updated_at": "2021-11-28T01:37:11.538000Z",
"spacegroup": 71
},
{
"id": "mp-766086",
"created_at": "2022-09-04T14:46:36.006028Z",
"structure_string": "Li4 La8 Ti8 Cr4 O36\n1.0\n5.554516 0.000000 0.000000\n0.000000 5.475945 0.000000\n0.000000 0.007709 23.413971\nLi La Ti Cr O\n4 8 8 4 36\ndirect\n0.418949 0.750151 0.499715 Li\n0.437656 0.758869 0.167737 Li\n0.937656 0.241131 0.832263 Li\n0.918949 0.249849 0.500285 Li\n0.532896 0.758538 0.832487 La\n0.032896 0.241462 0.167513 La\n0.970688 0.255721 0.666561 La\n0.971651 0.256569 0.997687 La\n0.973260 0.255864 0.336047 La\n0.473260 0.744136 0.663953 La\n0.470688 0.744279 0.333439 La\n0.471651 0.743431 0.002313 La\n0.984798 0.753574 0.423676 Ti\n0.984134 0.753460 0.576312 Ti\n0.008859 0.749818 0.910912 Ti\n0.995942 0.750409 0.247210 Ti\n0.484134 0.246540 0.423688 Ti\n0.508859 0.250182 0.089088 Ti\n0.495942 0.249591 0.752790 Ti\n0.484798 0.246426 0.576324 Ti\n0.005165 0.749126 0.750025 Cr\n0.000121 0.749615 0.084488 Cr\n0.500121 0.250385 0.915512 Cr\n0.505165 0.250874 0.249975 Cr\n0.009403 0.645784 0.500015 O\n0.995184 0.658050 0.833415 O\n0.991659 0.682398 0.168435 O\n0.305812 0.961566 0.430921 O\n0.306712 0.957566 0.569967 O\n0.299439 0.960709 0.757181 O\n0.293278 0.954700 0.906654 O\n0.293205 0.968556 0.098914 O\n0.287259 0.963405 0.235777 O\n0.806712 0.042434 0.430033 O\n0.805812 0.038434 0.569079 O\n0.787259 0.036595 0.764223 O\n0.793205 0.031444 0.901086 O\n0.793278 0.045300 0.093346 O\n0.799439 0.039291 0.242819 O\n0.509403 0.354216 0.499985 O\n0.491659 0.317602 0.831565 O\n0.495184 0.341950 0.166585 O\n0.525422 0.180205 0.664483 O\n0.513809 0.178674 0.335672 O\n0.514042 0.180094 0.000196 O\n0.238369 0.467477 0.598259 O\n0.218372 0.467348 0.263160 O\n0.228060 0.479214 0.932158 O\n0.221519 0.461280 0.071294 O\n0.234598 0.471576 0.733209 O\n0.239739 0.473720 0.402366 O\n0.739739 0.526280 0.597634 O\n0.734598 0.528424 0.266791 O\n0.721519 0.538720 0.928706 O\n0.718372 0.532652 0.736840 O\n0.728060 0.520786 0.067842 O\n0.738369 0.532523 0.401741 O\n0.013809 0.821326 0.664328 O\n0.014042 0.819906 0.999804 O\n0.025422 0.819795 0.335517 O\n",
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"formula_full": "Li4 La8 Ti8 Cr4 O36",
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}
]
}