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{
"id": "mp-1104172",
"created_at": "2022-09-04T14:47:01.203753Z",
"structure_string": "Er3 Ga8 Ag3\n1.0\n4.381933 0.000000 0.000000\n2.190967 -6.404969 4.771803\n2.190967 -6.404969 -4.771803\nEr Ga Ag\n3 8 3\ndirect\n0.500000 0.500000 0.500000 Er\n0.204661 0.795339 0.795339 Er\n0.795339 0.204661 0.204661 Er\n0.358192 0.361053 0.922562 Ga\n0.641808 0.638947 0.077438 Ga\n0.358192 0.922562 0.361053 Ga\n0.641808 0.077438 0.638947 Ga\n0.157338 0.473631 0.211694 Ga\n0.842662 0.526369 0.788306 Ga\n0.157338 0.211694 0.473631 Ga\n0.842662 0.788306 0.526369 Ga\n0.500000 0.000000 0.000000 Ag\n0.000000 0.812741 0.187259 Ag\n0.000000 0.187259 0.812741 Ag\n",
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{
"id": "mp-1026856",
"created_at": "2022-09-04T14:47:01.203953Z",
"structure_string": "K1 Mg14 Nb1\n1.0\n6.486643 -0.096301 0.000000\n-3.326721 5.762049 0.000000\n0.000000 0.000000 10.249897\nK Mg Nb\n1 14 1\ndirect\n0.164045 0.332022 0.125000 K\n0.170593 0.335296 0.625000 Mg\n0.165752 0.832875 0.625000 Mg\n0.664369 0.332342 0.125000 Mg\n0.667530 0.337886 0.625000 Mg\n0.664369 0.832026 0.125000 Mg\n0.667530 0.829643 0.625000 Mg\n0.330604 0.150451 0.378820 Mg\n0.330604 0.150451 0.871180 Mg\n0.330604 0.680155 0.378820 Mg\n0.330604 0.680155 0.871180 Mg\n0.820318 0.160160 0.387429 Mg\n0.820318 0.160160 0.862571 Mg\n0.843033 0.671517 0.366087 Mg\n0.843033 0.671517 0.883913 Mg\n0.186691 0.843345 0.125000 Nb\n",
"nsites": 16,
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"elements": [
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"density": 2.064742316351011,
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"volume": 379.8200628211915,
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"formula_full": "K1 Mg14 Nb1",
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"updated_at": "2021-11-28T01:37:49.671000Z",
"spacegroup": 38
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{
"id": "mp-1046293",
"created_at": "2022-09-04T14:47:01.205504Z",
"structure_string": "Zn4 Fe4 O8\n1.0\n3.092949 0.000000 0.000000\n-0.101315 8.029502 0.000000\n-0.659761 -0.022104 8.364595\nZn Fe O\n4 4 8\ndirect\n0.842482 0.579780 0.233402 Zn\n0.157518 0.420220 0.766598 Zn\n0.261592 0.246826 0.394281 Zn\n0.738408 0.753174 0.605719 Zn\n0.478152 0.756617 0.926955 Fe\n0.217035 0.912699 0.281076 Fe\n0.782965 0.087301 0.718924 Fe\n0.521848 0.243383 0.073045 Fe\n0.989095 0.239662 0.922211 O\n0.254327 0.893040 0.722280 O\n0.745673 0.106960 0.277720 O\n0.010905 0.760338 0.077789 O\n0.667195 0.576330 0.763360 O\n0.710684 0.765956 0.380493 O\n0.332805 0.423670 0.236640 O\n0.289316 0.234044 0.619507 O\n",
"nsites": 16,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-O-Zn",
"density": 4.900170814283447,
"density_atomic": 0.07702180554445098,
"volume": 207.7333800071208,
"volume_molar": 7.818747843459069,
"formula_full": "Zn4 Fe4 O8",
"formula_reduced": "ZnFeO2",
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"energy": -102.58048445,
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"spacegroup": 2
},
{
"id": "mp-1096041",
"created_at": "2022-09-04T14:47:01.207030Z",
"structure_string": "Y1 Cd2 Ag1\n1.0\n-6.037173 6.354821 8.972139\n6.037173 -6.354821 8.972139\n6.037173 6.354821 -8.972139\nY Cd Ag\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.271530 0.271530 Cd\n0.000000 0.728470 0.728470 Cd\n0.000000 0.500000 0.500000 Ag\n",
"nsites": 4,
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"elements": [
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"density": 0.5084552114643599,
"density_atomic": 0.002905139983785047,
"volume": 1376.8699692014436,
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"formula_full": "Y1 Cd2 Ag1",
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"energy": -5.46335717,
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"updated_at": "2021-11-28T01:37:49.404000Z",
"spacegroup": 71
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{
"id": "mp-773167",
"created_at": "2022-09-04T14:47:01.208644Z",
"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",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Co-Mn-O",
"density": 4.691318054127266,
"density_atomic": 0.09638337797245128,
"volume": 249.00559105595767,
"volume_molar": 6.248111330691559,
"formula_full": "Mn6 Co2 O16",
"formula_reduced": "Mn3CoO8",
"formula_anonymous": "AB3C8",
"energy": -183.40576403,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:52.669000Z",
"spacegroup": 186
},
{
"id": "mp-1039565",
"created_at": "2022-09-04T14:47:01.214141Z",
"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",
"nsites": 12,
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"elements": [
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"Mg"
],
"chemical_system": "Ce-Mg",
"density": 2.98300954854002,
"density_atomic": 0.04119561550966415,
"volume": 291.2931352411739,
"volume_molar": 14.618402190367215,
"formula_full": "Ce2 Mg10",
"formula_reduced": "CeMg5",
"formula_anonymous": "AB5",
"energy": -27.27201614,
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"updated_at": "2021-11-28T01:37:53.037000Z",
"spacegroup": 38
},
{
"id": "mp-1203251",
"created_at": "2022-09-04T14:47:01.214794Z",
"structure_string": "H18 Rh2 N6 Cl6\n1.0\n0.087400 0.000000 5.588158\n7.027561 0.000000 -0.513828\n0.000000 9.870356 0.000000\nH Rh N Cl\n18 2 6 6\ndirect\n0.086918 0.155358 0.388504 H\n0.913082 0.844642 0.888504 H\n0.913082 0.844642 0.611496 H\n0.086918 0.155358 0.111496 H\n0.321820 0.161425 0.491486 H\n0.678180 0.838575 0.991486 H\n0.678180 0.838575 0.508514 H\n0.321820 0.161425 0.008514 H\n0.259228 0.968943 0.399471 H\n0.740772 0.031057 0.899471 H\n0.740772 0.031057 0.600529 H\n0.259228 0.968943 0.100529 H\n0.385613 0.554790 0.334566 H\n0.614387 0.445210 0.834566 H\n0.614387 0.445210 0.665434 H\n0.385613 0.554790 0.165434 H\n0.147824 0.465410 0.250000 H\n0.852176 0.534590 0.750000 H\n0.494004 0.220040 0.250000 Rh\n0.505996 0.779960 0.750000 Rh\n0.260346 0.114941 0.398187 N\n0.739654 0.885059 0.898187 N\n0.739654 0.885059 0.601813 N\n0.260346 0.114941 0.101813 N\n0.332536 0.478826 0.250000 N\n0.667464 0.521174 0.750000 N\n0.665031 0.914992 0.250000 Cl\n0.334969 0.085008 0.750000 Cl\n0.756208 0.343204 0.425324 Cl\n0.243792 0.656796 0.925324 Cl\n0.243792 0.656796 0.574676 Cl\n0.756208 0.343204 0.074676 Cl\n",
"nsites": 32,
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],
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"formula_full": "H18 Rh2 N6 Cl6",
"formula_reduced": "H9Rh(NCl)3",
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{
"id": "mp-574338",
"created_at": "2022-09-04T14:47:01.215149Z",
"structure_string": "Cs3 Ga9\n1.0\n-3.232414 3.232414 7.771681\n3.232414 -3.232414 7.771681\n3.232414 3.232414 -7.771681\nCs Ga\n3 9\ndirect\n0.000000 0.000000 0.000000 Cs\n0.129822 0.629822 0.500000 Cs\n0.370178 0.870178 0.500000 Cs\n0.776000 0.989550 0.213550 Ga\n0.085477 0.394246 0.691231 Ga\n0.703015 0.394246 0.308769 Ga\n0.776000 0.562450 0.786450 Ga\n0.010450 0.224000 0.786450 Ga\n0.437550 0.224000 0.213550 Ga\n0.605754 0.914523 0.308769 Ga\n0.605754 0.296985 0.691231 Ga\n0.500000 0.500000 0.000000 Ga\n",
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"density": 5.246408179488502,
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"formula_full": "Cs3 Ga9",
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{
"id": "mp-1206601",
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"structure_string": "Dy1 Al2 Ge2\n1.0\n-2.146148 -3.717238 0.000000\n-2.146148 3.717238 0.000000\n0.000000 0.000000 -6.587222\nDy Al Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.666667 0.333333 0.355532 Al\n0.333333 0.666667 0.644468 Al\n0.666667 0.333333 0.742562 Ge\n0.333333 0.666667 0.257438 Ge\n",
"nsites": 5,
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"density": 5.71527318657672,
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"volume": 105.10232707222424,
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"formula_full": "Dy1 Al2 Ge2",
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"spacegroup": 164
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{
"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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{
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"created_at": "2022-09-04T14:47:01.218758Z",
"structure_string": "Sr1 V1 O3\n1.0\n3.900891 0.000000 0.000000\n0.000000 3.900891 0.000000\n0.000000 0.000000 3.900891\nSr V O\n1 1 3\ndirect\n0.499999 0.499999 0.499999 Sr\n0.000000 0.000000 0.000000 V\n0.000000 0.499999 0.000000 O\n0.000000 0.000000 0.499999 O\n0.499999 0.000000 0.000000 O\n",
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{
"id": "mp-1246451",
"created_at": "2022-09-04T14:47:01.218786Z",
"structure_string": "Fe2 Ni9 N8\n1.0\n9.952908 -1.048150 0.655030\n0.924437 3.269918 0.000000\n2.709889 -0.766112 6.690736\nFe Ni N\n2 9 8\ndirect\n0.369561 0.815220 0.831459 Fe\n0.630439 0.184780 0.168541 Fe\n0.000000 0.500000 0.500000 Ni\n0.049489 0.975255 0.794762 Ni\n0.950511 0.024745 0.205238 Ni\n0.716032 0.641984 0.418654 Ni\n0.283968 0.358016 0.581346 Ni\n0.798138 0.600932 0.886564 Ni\n0.201862 0.399068 0.113436 Ni\n0.613941 0.193029 0.733883 Ni\n0.386059 0.806971 0.266117 Ni\n0.286336 0.856832 0.104334 N\n0.713664 0.143168 0.895666 N\n0.258744 0.870629 0.695771 N\n0.741256 0.129371 0.304229 N\n0.565167 0.717417 0.686944 N\n0.434833 0.282583 0.313056 N\n0.010085 0.494958 0.740128 N\n0.989915 0.505042 0.259872 N\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Fe",
"Ni",
"N"
],
"chemical_system": "Fe-N-Ni",
"density": 5.728869334461301,
"density_atomic": 0.08716953005850699,
"volume": 217.96607125502985,
"volume_molar": 6.90853874737884,
"formula_full": "Fe2 Ni9 N8",
"formula_reduced": "Fe2Ni9N8",
"formula_anonymous": "A2B8C9",
"energy": -132.8505479,
"energy_per_atom": -6.9921341,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.9625479,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0522499,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.536000Z",
"spacegroup": 12
}
]
}