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{
"id": "mp-1191802",
"created_at": "2022-09-04T14:40:23.840481Z",
"structure_string": "Mg2 C8 O12\n1.0\n3.618506 6.991649 0.000000\n-3.618506 6.991649 0.000000\n0.000000 3.850572 6.282703\nMg C O\n2 8 12\ndirect\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.926310 0.156559 0.660789 C\n0.843441 0.073690 0.839211 C\n0.073690 0.843441 0.339211 C\n0.156559 0.926310 0.160789 C\n0.021929 0.251237 0.445235 C\n0.748763 0.978071 0.054765 C\n0.978071 0.748763 0.554765 C\n0.251237 0.021929 0.945235 C\n0.209357 0.231222 0.405298 O\n0.768778 0.790643 0.094702 O\n0.790643 0.768778 0.594702 O\n0.231222 0.209357 0.905298 O\n0.915378 0.345467 0.312868 O\n0.654533 0.084622 0.187132 O\n0.084622 0.654533 0.687132 O\n0.345467 0.915378 0.812868 O\n0.521697 0.753663 0.422065 O\n0.246337 0.478303 0.077935 O\n0.478303 0.246337 0.577935 O\n0.753663 0.521697 0.922065 O\n",
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"elements": [
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"formula_full": "Mg2 C8 O12",
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"spacegroup": 15
},
{
"id": "mp-1176301",
"created_at": "2022-09-04T14:40:32.299357Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.030674 0.000000 0.000000\n-1.295511 4.968509 0.000000\n-1.014625 -0.722412 19.513884\nLi Mn Co O\n9 2 5 16\ndirect\n0.309905 0.560497 0.064142 Li\n0.938046 0.688337 0.187664 Li\n0.569483 0.809448 0.313423 Li\n0.185715 0.930858 0.436600 Li\n0.814174 0.069048 0.563150 Li\n0.430840 0.191320 0.686364 Li\n0.062953 0.312800 0.811144 Li\n0.687285 0.437487 0.937451 Li\n0.500278 0.500054 0.499764 Li\n0.010829 0.000443 0.001273 Mn\n0.364751 0.873692 0.873222 Mn\n0.633868 0.125459 0.127914 Co\n0.251265 0.251450 0.252560 Co\n0.878684 0.379881 0.380084 Co\n0.119732 0.619371 0.619148 Co\n0.742433 0.750725 0.746262 Co\n0.694817 0.267145 0.036389 O\n0.270071 0.389549 0.161465 O\n0.885441 0.505719 0.287757 O\n0.541645 0.628953 0.403790 O\n0.161152 0.775404 0.540901 O\n0.805142 0.885084 0.657254 O\n0.385020 0.013784 0.781507 O\n0.057033 0.141253 0.908949 O\n0.997762 0.864050 0.093313 O\n0.605487 0.984482 0.217730 O\n0.192963 0.115148 0.341726 O\n0.838381 0.223703 0.458503 O\n0.457879 0.370553 0.595651 O\n0.108786 0.494521 0.711399 O\n0.680401 0.607250 0.837932 O\n0.317777 0.732531 0.965572 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.085820204682952,
"density_atomic": 0.10890327875573351,
"volume": 293.8387196934167,
"volume_molar": 5.529806658537311,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.67305789,
"energy_per_atom": -6.4897830590625,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:56.851000Z",
"spacegroup": 1
},
{
"id": "mp-761100",
"created_at": "2022-09-04T14:40:53.802062Z",
"structure_string": "Li4 Nb3 Cr2 Fe3 O16\n1.0\n3.034922 5.259764 0.000000\n-3.034922 5.259764 0.000000\n0.000000 0.271479 9.758070\nLi Nb Cr Fe O\n4 3 2 3 16\ndirect\n0.333921 0.333921 0.097510 Li\n0.990507 0.990507 0.999476 Li\n0.983471 0.983471 0.512817 Li\n0.664874 0.664874 0.615360 Li\n0.173143 0.173143 0.789485 Nb\n0.339190 0.838527 0.287932 Nb\n0.838527 0.339190 0.287932 Nb\n0.343286 0.343286 0.523006 Cr\n0.672637 0.672637 0.009442 Cr\n0.166508 0.663427 0.786163 Fe\n0.663427 0.166508 0.786163 Fe\n0.830170 0.830170 0.282790 Fe\n0.177520 0.674590 0.401340 O\n0.477992 0.477992 0.658289 O\n0.332102 0.332102 0.899011 O\n0.004896 0.004896 0.693821 O\n0.007971 0.007971 0.184252 O\n0.674590 0.177520 0.401340 O\n0.044459 0.474322 0.650745 O\n0.474322 0.044459 0.650745 O\n0.834597 0.834597 0.898895 O\n0.169328 0.169328 0.397148 O\n0.518661 0.959955 0.154354 O\n0.959955 0.518661 0.154354 O\n0.659925 0.659925 0.403948 O\n0.339085 0.847206 0.901683 O\n0.522272 0.522272 0.161711 O\n0.847206 0.339085 0.901683 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"Nb",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-Nb-O",
"density": 4.445368998686228,
"density_atomic": 0.0898773614739769,
"volume": 311.5356252208975,
"volume_molar": 6.700397810124468,
"formula_full": "Li4 Nb3 Cr2 Fe3 O16",
"formula_reduced": "Li4Nb3Cr2Fe3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -228.2886723,
"energy_per_atom": -8.153166867857143,
"energy_above_hull": null,
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"energy_uncorrected": -206.5306723,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.848000Z",
"spacegroup": 8
},
{
"id": "mp-1226483",
"created_at": "2022-09-04T14:40:10.318039Z",
"structure_string": "Ce1 Th1 S2\n1.0\n4.036044 0.000000 0.000000\n0.000000 4.036044 0.000000\n0.000000 0.000000 5.691377\nCe Th S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Th\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 S\n",
"nsites": 4,
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"elements": [
"Ce",
"Th",
"S"
],
"chemical_system": "Ce-S-Th",
"density": 7.8142860437183534,
"density_atomic": 0.04314503767150048,
"volume": 92.71054600659687,
"volume_molar": 13.957898949704557,
"formula_full": "Ce1 Th1 S2",
"formula_reduced": "CeThS2",
"formula_anonymous": "ABC2",
"energy": -30.43778394,
"energy_per_atom": -7.609445985,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -29.43178394,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:56.848000Z",
"spacegroup": 123
},
{
"id": "mp-555064",
"created_at": "2022-09-04T14:40:08.880544Z",
"structure_string": "Cd2 C4 O8\n1.0\n5.411884 0.000000 0.000000\n0.000000 5.906103 0.000000\n0.000000 3.568556 5.526548\nCd C O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.000000 0.500000 Cd\n0.882351 0.455746 0.082166 C\n0.117649 0.544254 0.917834 C\n0.617649 0.455746 0.582166 C\n0.382351 0.544254 0.417834 C\n0.278663 0.374446 0.386213 O\n0.692759 0.213911 0.675165 O\n0.307241 0.786089 0.324835 O\n0.807241 0.213911 0.175165 O\n0.721337 0.625554 0.613787 O\n0.778663 0.625554 0.113787 O\n0.192759 0.786089 0.824835 O\n0.221337 0.374446 0.886213 O\n",
"nsites": 14,
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"elements": [
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"C",
"O"
],
"chemical_system": "C-Cd-O",
"density": 3.768238456283132,
"density_atomic": 0.07925462099574418,
"volume": 176.6458513599071,
"volume_molar": 7.598472725424272,
"formula_full": "Cd2 C4 O8",
"formula_reduced": "Cd(CO2)2",
"formula_anonymous": "AB2C4",
"energy": -100.278821,
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"spacegroup": 14
},
{
"id": "mp-1182276",
"created_at": "2022-09-04T14:40:32.856377Z",
"structure_string": "Co2 N8 Cl4 O6\n1.0\n6.527529 0.000000 0.000000\n2.087344 6.979810 0.000000\n0.927562 1.009772 8.625950\nCo N Cl O\n2 8 4 6\ndirect\n0.954763 0.991458 0.853846 Co\n0.045237 0.008542 0.146154 Co\n0.705708 0.122248 0.806656 N\n0.294292 0.877752 0.193344 N\n0.169817 0.022165 0.685615 N\n0.830183 0.977835 0.314385 N\n0.211254 0.175442 0.604273 N\n0.788746 0.824558 0.395727 N\n0.905729 0.785712 0.740762 N\n0.094271 0.214288 0.259238 N\n0.678485 0.189035 0.383737 Cl\n0.321515 0.810965 0.616263 Cl\n0.554678 0.311256 0.888363 Cl\n0.445322 0.688744 0.111637 Cl\n0.020520 0.157919 0.971669 O\n0.979480 0.842081 0.028331 O\n0.106133 0.334718 0.640017 O\n0.893867 0.665282 0.359983 O\n0.155855 0.345208 0.207458 O\n0.844145 0.654792 0.792542 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"N",
"Cl",
"O"
],
"chemical_system": "Cl-Co-N-O",
"density": 1.9762572752689793,
"density_atomic": 0.050889788809940294,
"volume": 393.0061505009312,
"volume_molar": 11.833691789311763,
"formula_full": "Co2 N8 Cl4 O6",
"formula_reduced": "CoN4Cl2O3",
"formula_anonymous": "AB2C3D4",
"energy": -116.65937155,
"energy_per_atom": -5.8329685775,
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"updated_at": "2021-11-28T01:34:56.843000Z",
"spacegroup": 2
},
{
"id": "mp-975588",
"created_at": "2022-09-04T14:40:33.358851Z",
"structure_string": "Pu1 Pt1 O3\n1.0\n4.054549 0.000000 0.000000\n0.000000 4.054549 0.000000\n0.000000 0.000000 4.054549\nPu Pt O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Pu\n0.000000 0.000000 0.000000 Pt\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 5,
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"density": 12.134550585315099,
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"volume": 66.65422143645642,
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"formula_full": "Pu1 Pt1 O3",
"formula_reduced": "PuPtO3",
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"energy": -43.27054515,
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"spacegroup": 221
},
{
"id": "mp-1207583",
"created_at": "2022-09-04T14:40:55.820434Z",
"structure_string": "Zr1 Pd3 F6\n1.0\n-2.950998 -4.305873 0.670335\n-4.444768 5.219762 -0.505458\n0.204010 1.769548 -7.860936\nZr Pd F\n1 3 6\ndirect\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.000000 0.500000 0.000000 Pd\n0.839299 0.249730 0.856505 F\n0.160701 0.750270 0.143495 F\n0.997735 0.929157 0.766310 F\n0.002265 0.070843 0.233690 F\n0.611759 0.821600 0.981779 F\n0.388241 0.178400 0.018221 F\n",
"nsites": 10,
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"elements": [
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"density": 3.3070231930872236,
"density_atomic": 0.03797203151035635,
"volume": 263.35172499982355,
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"formula_full": "Zr1 Pd3 F6",
"formula_reduced": "ZrPd3F6",
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"energy": -55.99017036,
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"updated_at": "2021-11-28T01:34:56.832000Z",
"spacegroup": 2
},
{
"id": "mp-1222559",
"created_at": "2022-09-04T14:40:17.223785Z",
"structure_string": "Li3 Y4 Ti4 S4 O10\n1.0\n10.958374 2.811786 0.000000\n-10.958374 2.811786 0.000000\n0.000000 0.011617 5.622639\nLi Y Ti S O\n3 4 4 4 10\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.912137 0.585630 0.748802 Y\n0.414370 0.087863 0.251198 Y\n0.087863 0.414370 0.251198 Y\n0.585630 0.912137 0.748802 Y\n0.157318 0.335477 0.753719 Ti\n0.664523 0.842682 0.246281 Ti\n0.842681 0.664523 0.246281 Ti\n0.335477 0.157319 0.753719 Ti\n0.046646 0.457061 0.748602 S\n0.542939 0.953354 0.251398 S\n0.953354 0.542939 0.251398 S\n0.457061 0.046646 0.748602 S\n0.905211 0.094789 0.500000 O\n0.405261 0.594739 0.000000 O\n0.404370 0.595630 0.500000 O\n0.899646 0.100354 0.000000 O\n0.094789 0.905211 0.500000 O\n0.594739 0.405261 0.000000 O\n0.595630 0.404370 0.500000 O\n0.100354 0.899646 0.000000 O\n0.741331 0.741331 0.258624 O\n0.258669 0.258669 0.741376 O\n",
"nsites": 25,
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"density": 4.103077433304353,
"density_atomic": 0.07215084632029557,
"volume": 346.49628209513685,
"volume_molar": 8.346597534374327,
"formula_full": "Li3 Y4 Ti4 S4 O10",
"formula_reduced": "Li3Y4Ti4(S2O5)2",
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"energy": -203.91999325,
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"spacegroup": 12
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{
"id": "mp-1080801",
"created_at": "2022-09-04T14:40:13.269335Z",
"structure_string": "Nd2 Lu2 S6\n1.0\n1.940261 -6.292025 0.000000\n1.940261 6.292025 0.000000\n0.000000 0.000000 9.472409\nNd Lu S\n2 2 6\ndirect\n0.747028 0.252972 0.250000 Nd\n0.252972 0.747028 0.750000 Nd\n0.000000 0.000000 0.500000 Lu\n0.000000 0.000000 0.000000 Lu\n0.641976 0.358024 0.563454 S\n0.641976 0.358024 0.936546 S\n0.358024 0.641976 0.063454 S\n0.358024 0.641976 0.436546 S\n0.087089 0.912911 0.250000 S\n0.912911 0.087089 0.750000 S\n",
"nsites": 10,
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"elements": [
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"formula_full": "Nd2 Lu2 S6",
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},
{
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"structure_string": "Ta16 Co8 N4\n1.0\n0.000000 5.793682 5.793682\n5.793682 0.000000 5.793682\n5.793682 5.793682 0.000000\nTa Co N\n16 8 4\ndirect\n0.125000 0.625000 0.625000 Ta\n0.625000 0.125000 0.625000 Ta\n0.625000 0.625000 0.125000 Ta\n0.625000 0.625000 0.625000 Ta\n0.812658 0.812658 0.187342 Ta\n0.187342 0.187342 0.812658 Ta\n0.812658 0.187342 0.812658 Ta\n0.187342 0.812658 0.187342 Ta\n0.187342 0.812658 0.812658 Ta\n0.812658 0.187342 0.187342 Ta\n0.437342 0.437342 0.062658 Ta\n0.062658 0.062658 0.437342 Ta\n0.437342 0.062658 0.437342 Ta\n0.062658 0.437342 0.062658 Ta\n0.062658 0.437342 0.437342 Ta\n0.437342 0.062658 0.062658 Ta\n0.741069 0.419644 0.419644 Co\n0.419644 0.741069 0.419644 Co\n0.419644 0.419644 0.741069 Co\n0.419644 0.419644 0.419644 Co\n0.508931 0.830356 0.830356 Co\n0.830356 0.508931 0.830356 Co\n0.830356 0.830356 0.508931 Co\n0.830356 0.830356 0.830356 Co\n0.625000 0.125000 0.125000 N\n0.125000 0.625000 0.125000 N\n0.125000 0.125000 0.625000 N\n0.125000 0.125000 0.125000 N\n",
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"elements": [
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],
"chemical_system": "Co-N-Ta",
"density": 14.61230405517515,
"density_atomic": 0.07198865723220163,
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"formula_full": "Ta16 Co8 N4",
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"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:34:56.828000Z",
"spacegroup": 227
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{
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"density": 9.394604834908812,
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"formula_full": "Sm4 Hf2 Co32",
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"updated_at": "2021-11-28T01:34:56.828000Z",
"spacegroup": 164
}
]
}