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{
"id": "mp-1105518",
"created_at": "2022-09-04T14:47:01.297189Z",
"structure_string": "Ca4 Cr2 Os2 O12\n1.0\n4.598783 0.000000 1.628202\n0.000000 5.411549 0.000000\n5.296506 0.000000 12.263150\nCa Cr Os O\n4 2 2 12\ndirect\n0.464098 0.554191 0.257329 Ca\n0.964098 0.945809 0.757329 Ca\n0.535902 0.445809 0.742671 Ca\n0.035902 0.054191 0.242671 Ca\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Os\n0.000000 0.000000 0.000000 Os\n0.083593 0.711569 0.577579 O\n0.583593 0.788431 0.077579 O\n0.916407 0.288431 0.422421 O\n0.416407 0.211569 0.922421 O\n0.317356 0.726826 0.934528 O\n0.817356 0.773174 0.434528 O\n0.682644 0.273174 0.065472 O\n0.182644 0.226826 0.565472 O\n0.041150 0.454599 0.173930 O\n0.541150 0.045401 0.673930 O\n0.958850 0.545401 0.826070 O\n0.458850 0.954599 0.326070 O\n",
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{
"id": "mp-1100888",
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"structure_string": "Zn6 Fe48 O72\n1.0\n5.263525 0.003187 3.041440\n1.755918 4.968373 3.044240\n0.073885 0.082846 54.614735\nZn Fe O\n6 48 72\ndirect\n0.997083 0.999602 0.000544 Zn\n0.246362 0.246293 0.029017 Zn\n0.005506 0.007135 0.109197 Zn\n0.002130 0.997004 0.222101 Zn\n0.999150 0.004309 0.776822 Zn\n0.000675 0.001631 0.888554 Zn\n0.129709 0.626641 0.068743 Fe\n0.624735 0.620865 0.014208 Fe\n0.252650 0.249277 0.138263 Fe\n0.625948 0.126445 0.069257 Fe\n0.124347 0.626414 0.180038 Fe\n0.627229 0.626098 0.068620 Fe\n0.626489 0.629024 0.124229 Fe\n0.248186 0.252472 0.250211 Fe\n0.627786 0.124812 0.179886 Fe\n0.998371 0.996273 0.333624 Fe\n0.118957 0.626839 0.292136 Fe\n0.627686 0.625775 0.180138 Fe\n0.628050 0.624380 0.235588 Fe\n0.249585 0.248073 0.361871 Fe\n0.995791 0.000864 0.444175 Fe\n0.622816 0.124921 0.292014 Fe\n0.125492 0.624988 0.402508 Fe\n0.624915 0.626595 0.292281 Fe\n0.622861 0.628066 0.347188 Fe\n0.254379 0.250459 0.472342 Fe\n0.623942 0.125924 0.402823 Fe\n0.125849 0.625467 0.513682 Fe\n0.623310 0.624532 0.403173 Fe\n0.625739 0.621638 0.458717 Fe\n0.625932 0.125421 0.513684 Fe\n0.250056 0.250007 0.583204 Fe\n0.999057 0.003225 0.666770 Fe\n0.123844 0.624134 0.625381 Fe\n0.626801 0.625787 0.512786 Fe\n0.628817 0.628248 0.568548 Fe\n0.000892 0.000888 0.555492 Fe\n0.624064 0.121804 0.625533 Fe\n0.250413 0.244441 0.695280 Fe\n0.624794 0.625349 0.625055 Fe\n0.124524 0.624782 0.735908 Fe\n0.618152 0.624675 0.681139 Fe\n0.254483 0.253847 0.804742 Fe\n0.623670 0.124628 0.736478 Fe\n0.124854 0.627316 0.846970 Fe\n0.624639 0.621734 0.736545 Fe\n0.630868 0.624287 0.791182 Fe\n0.247520 0.247091 0.917563 Fe\n0.626494 0.124260 0.847032 Fe\n0.625766 0.627486 0.846970 Fe\n0.117289 0.623950 0.959324 Fe\n0.627111 0.626637 0.902154 Fe\n0.623689 0.118153 0.959209 Fe\n0.623816 0.624485 0.959376 Fe\n0.380369 0.376775 0.044140 O\n0.376682 0.847054 0.044519 O\n0.387390 0.386411 0.093333 O\n0.847443 0.373904 0.044600 O\n0.385036 0.385643 0.154732 O\n0.406909 0.864287 0.096474 O\n0.864575 0.866036 0.045145 O\n0.382949 0.836304 0.155269 O\n0.862148 0.408886 0.096645 O\n0.380579 0.379387 0.206721 O\n0.835831 0.384805 0.154954 O\n0.861515 0.863297 0.096635 O\n0.375325 0.394687 0.263648 O\n0.408281 0.864425 0.207119 O\n0.865156 0.864698 0.155982 O\n0.864150 0.404806 0.207468 O\n0.383456 0.851382 0.264625 O\n0.377021 0.391052 0.317166 O\n0.857673 0.395835 0.263591 O\n0.863538 0.864542 0.207071 O\n0.388335 0.371184 0.375557 O\n0.384923 0.861942 0.318652 O\n0.876693 0.390374 0.317474 O\n0.868628 0.854926 0.267489 O\n0.388392 0.864273 0.375429 O\n0.395500 0.375853 0.427990 O\n0.856606 0.377725 0.376340 O\n0.884121 0.862496 0.318336 O\n0.379769 0.382161 0.486173 O\n0.392116 0.878576 0.428066 O\n0.867030 0.387774 0.428754 O\n0.855017 0.876338 0.376930 O\n0.384243 0.864186 0.487703 O\n0.383767 0.381649 0.540653 O\n0.867089 0.384122 0.487519 O\n0.864642 0.880308 0.428827 O\n0.382526 0.383598 0.598353 O\n0.392236 0.853078 0.542128 O\n0.865576 0.866976 0.487456 O\n0.853144 0.392155 0.542145 O\n0.376042 0.855413 0.597168 O\n0.375236 0.375085 0.650664 O\n0.855979 0.374407 0.597146 O\n0.863132 0.861635 0.543350 O\n0.388146 0.362540 0.709332 O\n0.386017 0.886583 0.651144 O\n0.875203 0.875033 0.599430 O\n0.392403 0.861523 0.709013 O\n0.882087 0.391495 0.651331 O\n0.394234 0.383983 0.759403 O\n0.859584 0.373717 0.710350 O\n0.878791 0.877016 0.650282 O\n0.381892 0.384338 0.822102 O\n0.405369 0.862996 0.763046 O\n0.862846 0.871620 0.710190 O\n0.845759 0.402953 0.764112 O\n0.384679 0.835843 0.821619 O\n0.378985 0.378661 0.873844 O\n0.838312 0.383874 0.821759 O\n0.849284 0.872604 0.763710 O\n0.386037 0.386070 0.930474 O\n0.407095 0.864109 0.873859 O\n0.864901 0.864501 0.822962 O\n0.863569 0.407542 0.873896 O\n0.385343 0.853560 0.930479 O\n0.387036 0.387163 0.982002 O\n0.853557 0.385211 0.930510 O\n0.863899 0.864165 0.873913 O\n0.401482 0.876400 0.982942 O\n0.865428 0.866343 0.933697 O\n0.876947 0.401897 0.982644 O\n0.871070 0.872364 0.983537 O\n",
"nsites": 126,
"nelements": 3,
"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-O-Zn",
"density": 4.920100724535945,
"density_atomic": 0.08836325993006555,
"volume": 1425.9320004685405,
"volume_molar": 6.815208905563441,
"formula_full": "Zn6 Fe48 O72",
"formula_reduced": "Zn(Fe2O3)4",
"formula_anonymous": "AB8C12",
"energy": -975.38840045,
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"band_gap": 0.4520999999999997,
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"updated_at": "2021-11-28T01:37:51.589000Z",
"spacegroup": 1
},
{
"id": "mp-764414",
"created_at": "2022-09-04T14:47:01.218148Z",
"structure_string": "K8 Li8 Ni4 O16\n1.0\n9.045524 0.000000 0.000000\n0.000000 5.465139 0.000000\n0.000000 4.165389 10.260238\nK Li Ni O\n8 8 4 16\ndirect\n0.500333 0.698239 0.643693 K\n0.248058 0.220079 0.137442 K\n0.000333 0.301761 0.856307 K\n0.748058 0.779921 0.362558 K\n0.251942 0.220079 0.637442 K\n0.999667 0.698239 0.143693 K\n0.751942 0.779921 0.862558 K\n0.499667 0.301761 0.356307 K\n0.246619 0.614678 0.811067 Li\n0.986983 0.654384 0.567314 Li\n0.486983 0.345616 0.932686 Li\n0.746619 0.385322 0.688933 Li\n0.253381 0.614678 0.311067 Li\n0.513017 0.654384 0.067314 Li\n0.013017 0.345616 0.432686 Li\n0.753381 0.385322 0.188933 Li\n0.214700 0.880073 0.449790 Ni\n0.714700 0.119927 0.050210 Ni\n0.285300 0.880073 0.949790 Ni\n0.785300 0.119927 0.550210 Ni\n0.188439 0.726204 0.626560 O\n0.796362 0.765162 0.613274 O\n0.572110 0.273619 0.115813 O\n0.885764 0.232521 0.092648 O\n0.296362 0.234838 0.886726 O\n0.688439 0.273796 0.873440 O\n0.385764 0.767479 0.407352 O\n0.072110 0.726381 0.384187 O\n0.927890 0.273619 0.615813 O\n0.614236 0.232521 0.592648 O\n0.311561 0.726204 0.126560 O\n0.703638 0.765162 0.113274 O\n0.114236 0.767479 0.907352 O\n0.427890 0.726381 0.884187 O\n0.203638 0.234838 0.386726 O\n0.811561 0.273796 0.373440 O\n",
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"elements": [
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"O"
],
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"density": 2.8124804976359146,
"density_atomic": 0.07097577172297335,
"volume": 507.21533737614243,
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"formula_full": "K8 Li8 Ni4 O16",
"formula_reduced": "K2Li2NiO4",
"formula_anonymous": "AB2C2D4",
"energy": -179.25028428000002,
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"spacegroup": 14
},
{
"id": "mp-1016635",
"created_at": "2022-09-04T14:47:01.233061Z",
"structure_string": "Mg12 Cr2 Bi2\n1.0\n5.127833 0.000000 0.000000\n0.000000 6.438240 0.000000\n0.000000 0.000000 11.001120\nMg Cr Bi\n12 2 2\ndirect\n0.000000 0.239950 0.079793 Mg\n0.000000 0.760050 0.079793 Mg\n0.000000 0.500000 0.834210 Mg\n0.500000 0.246408 0.915053 Mg\n0.500000 0.753592 0.915053 Mg\n0.500000 0.500000 0.667841 Mg\n0.000000 0.739950 0.579793 Mg\n0.000000 0.260050 0.579793 Mg\n0.000000 0.000000 0.334210 Mg\n0.500000 0.746408 0.415053 Mg\n0.500000 0.253592 0.415053 Mg\n0.500000 0.000000 0.167841 Mg\n0.000000 0.500000 0.336912 Cr\n0.000000 0.000000 0.836912 Cr\n0.500000 0.500000 0.171345 Bi\n0.500000 0.000000 0.671345 Bi\n",
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],
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"density": 3.719880938971517,
"density_atomic": 0.04405366508680461,
"volume": 363.193390798998,
"volume_molar": 13.670010765582843,
"formula_full": "Mg12 Cr2 Bi2",
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"energy": -44.60428832,
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"spacegroup": 38
},
{
"id": "mp-29399",
"created_at": "2022-09-04T14:47:01.241504Z",
"structure_string": "Mn4 Ni2 O8\n1.0\n5.214759 0.000000 3.010742\n1.738253 4.916522 3.010742\n0.000000 0.000000 6.021485\nMn Ni O\n4 2 8\ndirect\n0.500000 0.000000 0.499999 Mn\n0.999999 0.500000 0.500000 Mn\n0.499999 0.500000 0.000000 Mn\n0.499999 0.500000 0.500001 Mn\n0.125000 0.124999 0.125000 Ni\n0.875000 0.874999 0.875000 Ni\n0.744341 0.744340 0.744342 O\n0.255660 0.255658 0.733023 O\n0.255659 0.733022 0.255659 O\n0.733024 0.255658 0.255658 O\n0.744341 0.266978 0.744340 O\n0.266977 0.744340 0.744341 O\n0.255660 0.255658 0.255659 O\n0.744341 0.744340 0.266977 O\n",
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"volume": 154.38170677501404,
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"formula_full": "Mn4 Ni2 O8",
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"updated_at": "2021-11-28T01:37:54.872000Z",
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{
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"created_at": "2022-09-04T14:47:01.460276Z",
"structure_string": "Li4 Mn4 O4 F8\n1.0\n5.390009 0.000001 -0.000001\n0.000001 7.093214 -0.000004\n-0.000001 -0.000003 5.550617\nLi Mn O F\n4 4 4 8\ndirect\n0.039892 0.250000 0.051555 Li\n0.460110 0.750000 0.551556 Li\n0.539892 0.250000 0.448445 Li\n0.960110 0.750000 0.948445 Li\n0.000003 0.000002 0.500006 Mn\n0.999995 0.500010 0.499995 Mn\n0.499993 0.999987 0.000017 Mn\n0.499990 0.500000 0.999983 Mn\n0.068129 0.750000 0.601098 O\n0.431873 0.250000 0.101099 O\n0.568130 0.750000 0.898901 O\n0.931873 0.250000 0.398901 O\n0.174170 0.562254 0.146173 F\n0.174170 0.937747 0.146173 F\n0.325833 0.062253 0.646173 F\n0.325832 0.437746 0.646173 F\n0.674170 0.937746 0.353827 F\n0.674170 0.562253 0.353826 F\n0.825832 0.062253 0.853826 F\n0.825832 0.437747 0.853827 F\n",
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"elements": [
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"F"
],
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"density": 3.6268196811627122,
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"volume": 212.2138939536254,
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"formula_full": "Li4 Mn4 O4 F8",
"formula_reduced": "LiMnOF2",
"formula_anonymous": "ABCD2",
"energy": -131.40330172,
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"spacegroup": 62
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{
"id": "mp-1095858",
"created_at": "2022-09-04T14:47:01.505520Z",
"structure_string": "V1 Tc2 Mo1\n1.0\n-4.377970 5.217966 7.432974\n4.377970 -5.217966 7.432974\n4.377970 5.217966 -7.432974\nV Tc Mo\n1 2 1\ndirect\n0.000000 0.000000 0.000000 V\n0.000000 0.242668 0.242668 Tc\n0.000000 0.757332 0.757332 Tc\n0.000000 0.500000 0.500000 Mo\n",
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"spacegroup": 71
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{
"id": "mp-774426",
"created_at": "2022-09-04T14:47:01.515607Z",
"structure_string": "Nb3 Cr1 P6 O24\n1.0\n7.826595 -4.385957 0.000000\n7.826595 4.385957 0.000000\n5.368742 0.000000 7.188102\nNb Cr P O\n3 1 6 24\ndirect\n0.140546 0.140546 0.140546 Nb\n0.358438 0.358438 0.358438 Nb\n0.639530 0.639530 0.639530 Nb\n0.857162 0.857162 0.857162 Cr\n0.032130 0.471908 0.750450 P\n0.471908 0.750450 0.032130 P\n0.750450 0.032130 0.471908 P\n0.241421 0.965214 0.540988 P\n0.540988 0.241421 0.965214 P\n0.965214 0.540988 0.241421 P\n0.133036 0.501570 0.282226 O\n0.282226 0.133036 0.501570 O\n0.062036 0.289692 0.919846 O\n0.501570 0.282226 0.133036 O\n0.210226 0.435359 0.580115 O\n0.009580 0.635327 0.776939 O\n0.289692 0.919846 0.062036 O\n0.435359 0.580115 0.210226 O\n0.580115 0.210226 0.435359 O\n0.219830 0.996367 0.364971 O\n0.076951 0.940016 0.715030 O\n0.364971 0.219830 0.996367 O\n0.635327 0.776939 0.009580 O\n0.919846 0.062036 0.289692 O\n0.776939 0.009580 0.635327 O\n0.420136 0.790097 0.561339 O\n0.561339 0.420136 0.790097 O\n0.715030 0.076951 0.940016 O\n0.996367 0.364971 0.219830 O\n0.790097 0.561339 0.420136 O\n0.497021 0.719382 0.865120 O\n0.940016 0.715030 0.076951 O\n0.719382 0.865120 0.497021 O\n0.865120 0.497021 0.719382 O\n",
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{
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{
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{
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"structure_string": "Mn6 Co2 O16\n1.0\n5.768622 -0.000052 0.000056\n-2.884356 4.995853 -0.000112\n0.000078 -0.000138 8.640316\nMn Co O\n6 2 16\ndirect\n0.167852 0.832160 0.209369 Mn\n0.167852 0.335725 0.209367 Mn\n0.664293 0.832164 0.209376 Mn\n0.335705 0.167871 0.709375 Mn\n0.832147 0.664306 0.709370 Mn\n0.832147 0.167874 0.709368 Mn\n0.333339 0.666668 0.486866 Co\n0.666662 0.333329 0.986866 Co\n0.170151 0.829825 0.599321 O\n0.046149 0.523085 0.343455 O\n0.333338 0.666672 0.098386 O\n0.000014 0.000022 0.316162 O\n0.999987 0.000008 0.816162 O\n0.170165 0.340342 0.599322 O\n0.476953 0.953881 0.343460 O\n0.476950 0.523089 0.343447 O\n0.340343 0.170168 0.099328 O\n0.659657 0.829824 0.599328 O\n0.523047 0.476929 0.843460 O\n0.523050 0.046139 0.843448 O\n0.666662 0.333333 0.598386 O\n0.829850 0.659674 0.099321 O\n0.953853 0.476937 0.843455 O\n0.829835 0.170177 0.099322 O\n",
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{
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"structure_string": "Ce2 Mg10\n1.0\n5.245755 0.000000 0.000000\n0.000000 3.092108 0.000000\n0.000000 0.000000 17.958398\nCe Mg\n2 10\ndirect\n0.500000 0.500000 0.725078 Ce\n0.500000 0.000000 0.225078 Ce\n-0.000000 0.000000 -0.000316 Mg\n0.000000 0.000000 0.655182 Mg\n-0.000000 0.500000 0.836499 Mg\n0.500000 -0.000000 0.554364 Mg\n0.500000 -0.000000 0.895861 Mg\n-0.000000 0.500000 0.499684 Mg\n0.000000 0.500000 0.155182 Mg\n-0.000000 0.000000 0.336499 Mg\n0.500000 0.500000 0.054364 Mg\n0.500000 0.500000 0.395861 Mg\n",
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}