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{
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"results": [
{
"id": "mp-1175480",
"created_at": "2022-09-04T14:40:21.064944Z",
"structure_string": "Li9 Co7 O16\n1.0\n2.880848 5.835482 0.000000\n-2.880848 5.835482 0.000000\n0.000000 5.771610 8.291129\nLi Co O\n9 7 16\ndirect\n0.007613 0.501428 0.243964 Li\n0.749409 0.749409 0.499326 Li\n0.501428 0.007613 0.243964 Li\n0.250591 0.250591 0.500674 Li\n0.498572 0.992387 0.756036 Li\n0.992387 0.498572 0.756036 Li\n0.250667 0.250667 0.000251 Li\n0.749333 0.749333 0.999749 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Co\n0.745062 0.255049 0.243740 Co\n0.500000 0.500000 0.500000 Co\n0.254938 0.744951 0.756260 Co\n0.255049 0.745062 0.243740 Co\n0.000000 0.000000 0.500000 Co\n0.744951 0.254938 0.756260 Co\n0.885924 0.885924 0.234135 O\n0.644572 0.137571 0.496572 O\n0.382041 0.382041 0.255538 O\n0.137571 0.644572 0.496572 O\n0.387432 0.387432 0.734135 O\n0.892498 0.892498 0.731944 O\n0.117117 0.658061 0.992412 O\n0.658061 0.117117 0.992412 O\n0.107502 0.107502 0.268056 O\n0.862429 0.355428 0.503428 O\n0.612568 0.612568 0.265865 O\n0.355428 0.862429 0.503428 O\n0.617959 0.617959 0.744462 O\n0.114076 0.114076 0.765865 O\n0.341939 0.882883 0.007588 O\n0.882883 0.341939 0.007588 O\n",
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"formula_full": "Li9 Co7 O16",
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"updated_at": "2021-11-28T01:34:52.757000Z",
"spacegroup": 12
},
{
"id": "mp-1174305",
"created_at": "2022-09-04T14:41:14.966498Z",
"structure_string": "Li7 Co5 O12\n1.0\n5.020042 0.000000 0.000000\n1.685284 5.577910 0.000000\n1.582561 1.143234 7.468001\nLi Co O\n7 5 12\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.009481 0.828435 0.164524 Li\n0.497937 0.336277 0.669794 Li\n0.502063 0.663723 0.330206 Li\n0.990519 0.171565 0.835476 Li\n0.500000 0.500000 0.000000 Li\n0.005331 0.661724 0.838316 Co\n0.994669 0.338276 0.161684 Co\n0.498946 0.175685 0.326052 Co\n0.000000 0.000000 0.500000 Co\n0.501054 0.824315 0.673948 Co\n0.766056 0.976054 0.754646 O\n0.240497 0.475125 0.248773 O\n0.233698 0.822456 0.902043 O\n0.763839 0.330670 0.398397 O\n0.787108 0.643007 0.074850 O\n0.253157 0.149375 0.579461 O\n0.233944 0.023946 0.245354 O\n0.759503 0.524875 0.751227 O\n0.746843 0.850625 0.420539 O\n0.212892 0.356993 0.925150 O\n0.236161 0.669330 0.601603 O\n0.766302 0.177544 0.097957 O\n",
"nsites": 24,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.250295493715216,
"density_atomic": 0.11476990469400916,
"volume": 209.11405358388146,
"volume_molar": 5.2471427732346525,
"formula_full": "Li7 Co5 O12",
"formula_reduced": "Li7Co5O12",
"formula_anonymous": "A5B7C12",
"energy": -148.82420158,
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"updated_at": "2021-11-28T01:35:08.529000Z",
"spacegroup": 2
},
{
"id": "mp-1272341",
"created_at": "2022-09-04T14:39:39.187301Z",
"structure_string": "Co4 P4 H24 N4 O20\n1.0\n5.675900 -0.000080 0.000108\n-0.000162 8.941652 0.001673\n0.000208 0.002400 9.614286\nCo P H N O\n4 4 24 4 20\ndirect\n0.499979 0.020294 0.764494 Co\n0.999999 0.975730 0.510676 Co\n0.499993 0.024742 0.259822 Co\n0.000011 0.979558 0.013481 Co\n0.499985 0.806389 0.045425 P\n0.500028 0.809129 0.545579 P\n0.999968 0.191943 0.295801 P\n0.999957 0.192466 0.795374 P\n0.500000 0.542890 0.416513 H\n0.500032 0.541412 0.915806 H\n0.999956 0.457769 0.165765 H\n0.000085 0.458266 0.666634 H\n0.499976 0.546507 0.236569 H\n0.500089 0.547114 0.736182 H\n0.999999 0.453073 0.486913 H\n0.000025 0.453428 0.986035 H\n0.650368 0.411522 0.323424 H\n0.650164 0.410954 0.821621 H\n0.349612 0.411517 0.323441 H\n0.349618 0.411103 0.821596 H\n0.849755 0.588819 0.072304 H\n0.849602 0.588892 0.572551 H\n0.150272 0.588794 0.072325 H\n0.150390 0.588925 0.572509 H\n0.638512 0.187986 0.046346 H\n0.638572 0.186900 0.552017 H\n0.361448 0.188003 0.046455 H\n0.361356 0.186887 0.551947 H\n0.861326 0.812734 0.297576 H\n0.861694 0.812250 0.800693 H\n0.138658 0.812782 0.297502 H\n0.138626 0.812216 0.800810 H\n0.499991 0.477153 0.325167 N\n0.499997 0.476713 0.823993 N\n0.999990 0.523097 0.074344 N\n0.000012 0.523281 0.574793 N\n0.500089 0.837756 0.388665 O\n0.499995 0.833352 0.888100 O\n0.999945 0.165140 0.138381 O\n0.999897 0.163908 0.638630 O\n0.499900 0.634849 0.073474 O\n0.500016 0.637262 0.572896 O\n0.999991 0.363411 0.323783 O\n0.000396 0.364282 0.822966 O\n0.500034 0.200978 0.107451 O\n0.499914 0.201874 0.612347 O\n0.000038 0.799062 0.358306 O\n0.000077 0.797972 0.861428 O\n0.718710 0.881497 0.118190 O\n0.718889 0.883647 0.619338 O\n0.281413 0.881600 0.118277 O\n0.281147 0.883657 0.619302 O\n0.781052 0.116879 0.368834 O\n0.781341 0.117604 0.868990 O\n0.218865 0.116868 0.368833 O\n0.218251 0.117166 0.868950 O\n",
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],
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"density": 2.5858173244445277,
"density_atomic": 0.1147673916973793,
"volume": 487.9434756839451,
"volume_molar": 5.247257666950634,
"formula_full": "Co4 P4 H24 N4 O20",
"formula_reduced": "CoPH6NO5",
"formula_anonymous": "ABCD5E6",
"energy": -345.84274499,
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"updated_at": "2021-11-28T01:34:25.280000Z",
"spacegroup": 6
},
{
"id": "mp-754245",
"created_at": "2022-09-04T14:40:27.506008Z",
"structure_string": "Li3 Mn1 O4\n1.0\n5.084744 -0.014795 -0.014247\n8.532417 5.575529 0.038662\n8.529799 4.082088 2.469858\nLi Mn O\n3 1 4\ndirect\n0.990995 0.994824 0.009955 Li\n0.996920 0.513938 0.986242 Li\n0.502333 0.010306 0.488483 Li\n0.498821 0.503456 0.495871 Mn\n0.280366 0.001509 0.219574 O\n0.186924 0.504736 0.265395 O\n0.720988 0.004780 0.770415 O\n0.807774 0.502442 0.727839 O\n",
"nsites": 8,
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"elements": [
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],
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"volume": 69.70657674341513,
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"formula_full": "Li3 Mn1 O4",
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"formula_anonymous": "AB3C4",
"energy": -50.5239514,
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},
{
"id": "mp-773079",
"created_at": "2022-09-04T14:40:12.598413Z",
"structure_string": "Al4 Zn4 H64 N4 O24 F24\n1.0\n6.601105 0.000000 0.000000\n0.000000 12.734590 0.000000\n0.000000 1.223383 12.853453\nAl Zn H N O F\n4 4 64 4 24 24\ndirect\n0.000000 0.000000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.472340 0.769055 0.694082 Zn\n0.027660 0.769055 0.194082 Zn\n0.972340 0.230945 0.805918 Zn\n0.527660 0.230945 0.305918 Zn\n0.396181 0.973013 0.629329 H\n0.635560 0.962084 0.619450 H\n0.103819 0.973013 0.129329 H\n0.864440 0.962084 0.119450 H\n0.216270 0.871797 0.808003 H\n0.630604 0.844519 0.864400 H\n0.095878 0.854563 0.702381 H\n0.283730 0.871797 0.308003 H\n0.869396 0.844519 0.364400 H\n0.404122 0.854563 0.202381 H\n0.305737 0.828350 0.505713 H\n0.194263 0.828350 0.005713 H\n0.542607 0.728394 0.897344 H\n0.833616 0.768440 0.611755 H\n0.235221 0.711219 0.532956 H\n0.957393 0.728394 0.397344 H\n0.666384 0.768440 0.111755 H\n0.001224 0.683349 0.942397 H\n0.023953 0.688266 0.813771 H\n0.264779 0.711219 0.032956 H\n0.498776 0.683349 0.442397 H\n0.753845 0.648033 0.609059 H\n0.476047 0.688266 0.313771 H\n0.839846 0.611920 0.873706 H\n0.746155 0.648033 0.109059 H\n0.087538 0.576362 0.890018 H\n0.660154 0.611920 0.373706 H\n0.448147 0.569644 0.781833 H\n0.280908 0.571143 0.689974 H\n0.412462 0.576362 0.390018 H\n0.051853 0.569644 0.281833 H\n0.219092 0.571143 0.189974 H\n0.780908 0.428857 0.810026 H\n0.948147 0.430356 0.718167 H\n0.587538 0.423638 0.609982 H\n0.719092 0.428857 0.310026 H\n0.551853 0.430356 0.218167 H\n0.339846 0.388080 0.626294 H\n0.912462 0.423638 0.109982 H\n0.253845 0.351967 0.890941 H\n0.160154 0.388080 0.126294 H\n0.523953 0.311734 0.686229 H\n0.246155 0.351967 0.390941 H\n0.501224 0.316651 0.557603 H\n0.735221 0.288781 0.967044 H\n0.976047 0.311734 0.186229 H\n0.998776 0.316651 0.057603 H\n0.333616 0.231560 0.888245 H\n0.042607 0.271606 0.602656 H\n0.764779 0.288781 0.467044 H\n0.166384 0.231560 0.388245 H\n0.457393 0.271606 0.102656 H\n0.805737 0.171650 0.994287 H\n0.694263 0.171650 0.494287 H\n0.595878 0.145437 0.797619 H\n0.130604 0.155481 0.635600 H\n0.716270 0.128203 0.691997 H\n0.904122 0.145437 0.297619 H\n0.369396 0.155481 0.135600 H\n0.783730 0.128203 0.191997 H\n0.135560 0.037916 0.880550 H\n0.896181 0.026987 0.870671 H\n0.364440 0.037916 0.380550 H\n0.603819 0.026987 0.370671 H\n0.986242 0.639099 0.879170 N\n0.513758 0.639099 0.379170 N\n0.486242 0.360901 0.620830 N\n0.013758 0.360901 0.120830 N\n0.515102 0.930679 0.655633 O\n0.984898 0.930679 0.155633 O\n0.182624 0.819906 0.758608 O\n0.608887 0.773314 0.840215 O\n0.317376 0.819906 0.258608 O\n0.352913 0.759194 0.540013 O\n0.891113 0.773314 0.340215 O\n0.751743 0.711248 0.648468 O\n0.147087 0.759194 0.040013 O\n0.748257 0.711248 0.148468 O\n0.362052 0.615196 0.733410 O\n0.137948 0.615196 0.233410 O\n0.862052 0.384804 0.766590 O\n0.637948 0.384804 0.266590 O\n0.251743 0.288752 0.851532 O\n0.852913 0.240806 0.959987 O\n0.248257 0.288752 0.351532 O\n0.108887 0.226686 0.659785 O\n0.647087 0.240806 0.459987 O\n0.682624 0.180094 0.741392 O\n0.391113 0.226686 0.159785 O\n0.817376 0.180094 0.241392 O\n0.015102 0.069321 0.844367 O\n0.484898 0.069321 0.344367 O\n0.691234 0.955824 0.911231 F\n0.297183 0.931775 0.932133 F\n0.808766 0.955824 0.411231 F\n0.202817 0.931775 0.432133 F\n0.960977 0.881045 0.590040 F\n0.539023 0.881045 0.090040 F\n0.441615 0.640834 0.986533 F\n0.058385 0.640834 0.486533 F\n0.618162 0.513290 0.868409 F\n0.754750 0.528760 0.557584 F\n0.254750 0.471240 0.942416 F\n0.118162 0.486710 0.631591 F\n0.881838 0.513290 0.368409 F\n0.745250 0.528760 0.057584 F\n0.245250 0.471240 0.442416 F\n0.381838 0.486710 0.131591 F\n0.941615 0.359166 0.513467 F\n0.558385 0.359166 0.013467 F\n0.460977 0.118955 0.909960 F\n0.039023 0.118955 0.409960 F\n0.797183 0.068225 0.567867 F\n0.191234 0.044176 0.588769 F\n0.702817 0.068225 0.067867 F\n0.308766 0.044176 0.088769 F\n",
"nsites": 124,
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"elements": [
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"H",
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],
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"density": 2.044060810099233,
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"formula_full": "Al4 Zn4 H64 N4 O24 F24",
"formula_reduced": "AlZnH16N(OF)6",
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"energy": -646.25133398,
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"updated_at": "2021-11-28T01:34:46.493000Z",
"spacegroup": 14
},
{
"id": "mp-27731",
"created_at": "2022-09-04T14:48:30.899087Z",
"structure_string": "Hf1 H2\n1.0\n-1.750463 1.750463 2.132927\n1.750463 -1.750463 2.132927\n1.750463 1.750463 -2.132927\nHf H\n1 2\ndirect\n0.000000 0.000000 0.000000 Hf\n0.250000 0.750000 0.500000 H\n0.750000 0.250000 0.500000 H\n",
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{
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