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{
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{
"id": "mp-1188755",
"created_at": "2022-09-04T14:40:40.526563Z",
"structure_string": "Nd4 Al4 Pd8\n1.0\n5.894175 0.000000 0.000000\n0.000000 7.092806 0.000000\n0.000000 0.000000 7.570607\nNd Al Pd\n4 4 8\ndirect\n0.346809 0.750000 0.032736 Nd\n0.153191 0.750000 0.532736 Nd\n0.653191 0.250000 0.967264 Nd\n0.846809 0.250000 0.467264 Nd\n0.654022 0.750000 0.381781 Al\n0.845978 0.750000 0.881781 Al\n0.345978 0.250000 0.618219 Al\n0.154022 0.250000 0.118219 Al\n0.911968 0.552836 0.177068 Pd\n0.588032 0.947164 0.677068 Pd\n0.088032 0.052836 0.822932 Pd\n0.411968 0.447164 0.322932 Pd\n0.088032 0.447164 0.822932 Pd\n0.411968 0.052836 0.322932 Pd\n0.911968 0.947164 0.177068 Pd\n0.588032 0.552836 0.677068 Pd\n",
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"formula_full": "Nd4 Al4 Pd8",
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{
"id": "mp-1213944",
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"structure_string": "Cr4 Cu4 As4 Pb8 O36\n1.0\n0.000000 5.967315 0.000000\n8.015647 0.000000 -2.784391\n-7.846551 0.000000 -14.383395\nCr Cu As Pb O\n4 4 4 8 36\ndirect\n0.257051 0.892219 0.843050 Cr\n0.742949 0.107781 0.156950 Cr\n0.757051 0.607781 0.656950 Cr\n0.242949 0.392219 0.343050 Cr\n0.008240 0.264132 0.749081 Cu\n0.991760 0.735868 0.250919 Cu\n0.508240 0.235868 0.750919 Cu\n0.491760 0.764132 0.249081 Cu\n0.256710 0.406400 0.915671 As\n0.743290 0.593600 0.084329 As\n0.756710 0.093600 0.584329 As\n0.243290 0.906400 0.415671 As\n0.212077 0.829128 0.628534 Pb\n0.787923 0.170872 0.371466 Pb\n0.712077 0.670872 0.871466 Pb\n0.287923 0.329128 0.128534 Pb\n0.778981 0.157512 0.933648 Pb\n0.221019 0.842488 0.066352 Pb\n0.278981 0.342488 0.566352 Pb\n0.721019 0.657512 0.433648 Pb\n0.245456 0.035542 0.786175 O\n0.754544 0.964458 0.213825 O\n0.745456 0.464458 0.713825 O\n0.254544 0.535542 0.286175 O\n0.519214 0.608254 0.600313 O\n0.480786 0.391746 0.399687 O\n0.019214 0.891746 0.899687 O\n0.980786 0.108254 0.100313 O\n0.485603 0.916592 0.906220 O\n0.514397 0.083408 0.093780 O\n0.985603 0.583408 0.593780 O\n0.014397 0.416592 0.406220 O\n0.500659 0.338906 0.861160 O\n0.499341 0.661094 0.138840 O\n0.000659 0.161094 0.638840 O\n0.999341 0.838906 0.361160 O\n0.321107 0.598534 0.955000 O\n0.678893 0.401466 0.045000 O\n0.821107 0.901466 0.545000 O\n0.178893 0.098534 0.455000 O\n0.271152 0.353368 0.720305 O\n0.728848 0.646632 0.279695 O\n0.771152 0.146632 0.779695 O\n0.228848 0.853368 0.220305 O\n0.785539 0.778102 0.720427 O\n0.214461 0.221898 0.279573 O\n0.285539 0.721898 0.779573 O\n0.714461 0.278102 0.220427 O\n0.194878 0.280800 0.984508 O\n0.805122 0.719200 0.015492 O\n0.694878 0.219200 0.515492 O\n0.305122 0.780800 0.484508 O\n0.009952 0.387442 0.856217 O\n0.990048 0.612558 0.143783 O\n0.509952 0.112558 0.643783 O\n0.490048 0.887442 0.356217 O\n",
"nsites": 56,
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"elements": [
"Cr",
"Cu",
"As",
"Pb",
"O"
],
"chemical_system": "As-Cr-Cu-O-Pb",
"density": 6.078065344332684,
"density_atomic": 0.06842970304339004,
"volume": 818.3580741902593,
"volume_molar": 8.800477705100471,
"formula_full": "Cr4 Cu4 As4 Pb8 O36",
"formula_reduced": "CrCuAsPb2O9",
"formula_anonymous": "ABCD2E9",
"energy": -368.87935202,
"energy_per_atom": -6.587131286071428,
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"energy_uncorrected": -336.15135202,
"band_gap": 0.6524000000000001,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.125000Z",
"spacegroup": 14
},
{
"id": "mp-13008",
"created_at": "2022-09-04T14:40:40.553572Z",
"structure_string": "Nd2 Cr2 Ge6\n1.0\n3.082641 -5.339291 0.000000\n3.082641 5.339291 0.000000\n0.000000 0.000000 5.750085\nNd Cr Ge\n2 2 6\ndirect\n0.333333 0.666667 0.750000 Nd\n0.666667 0.333333 0.250000 Nd\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.192368 0.807632 0.250000 Ge\n0.192368 0.384735 0.250000 Ge\n0.615265 0.807632 0.250000 Ge\n0.807632 0.192368 0.750000 Ge\n0.807632 0.615265 0.750000 Ge\n0.384735 0.192368 0.750000 Ge\n",
"nsites": 10,
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"elements": [
"Nd",
"Cr",
"Ge"
],
"chemical_system": "Cr-Ge-Nd",
"density": 7.266653480527608,
"density_atomic": 0.05283104462885547,
"volume": 189.2826475465556,
"volume_molar": 11.398867469508266,
"formula_full": "Nd2 Cr2 Ge6",
"formula_reduced": "NdCrGe3",
"formula_anonymous": "ABC3",
"energy": -60.51713016,
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"energy_above_hull": null,
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"energy_uncorrected": -60.51713016,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:05.004000Z",
"spacegroup": 194
},
{
"id": "mp-1080277",
"created_at": "2022-09-04T14:40:40.575430Z",
"structure_string": "Ce6 Se12\n1.0\n4.116112 11.595588 0.000000\n-4.116112 11.595588 0.000000\n0.000000 9.213867 11.538753\nCe Se\n6 12\ndirect\n0.012101 0.987899 0.250000 Ce\n0.987899 0.012101 0.750000 Ce\n0.578729 0.086054 0.657203 Ce\n0.913946 0.421271 0.842797 Ce\n0.421271 0.913946 0.342797 Ce\n0.086054 0.578729 0.157203 Ce\n0.648041 0.780709 0.816257 Se\n0.219291 0.351959 0.683743 Se\n0.351959 0.219291 0.183743 Se\n0.780709 0.648041 0.316257 Se\n0.719559 0.071344 0.434015 Se\n0.928656 0.280441 0.065985 Se\n0.280441 0.928656 0.565985 Se\n0.071344 0.719559 0.934015 Se\n0.713353 0.138642 0.707692 Se\n0.861358 0.286647 0.792308 Se\n0.286647 0.861358 0.292308 Se\n0.138642 0.713353 0.207692 Se\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 2.695878043879583,
"density_atomic": 0.01634194230661406,
"volume": 1101.4602586569454,
"volume_molar": 36.8508262176563,
"formula_full": "Ce6 Se12",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -102.79135529,
"energy_per_atom": -5.710630849444445,
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"energy_uncorrected": -97.12735529,
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"updated_at": "2021-11-28T01:35:03.531000Z",
"spacegroup": 15
},
{
"id": "mp-729046",
"created_at": "2022-09-04T14:40:40.609145Z",
"structure_string": "Mn7 P6 H4 O24\n1.0\n6.643336 0.000000 0.000000\n-1.600947 7.988117 0.000000\n-3.240216 -3.185905 8.871069\nMn P H O\n7 6 4 24\ndirect\n0.000000 0.000000 0.000000 Mn\n0.039777 0.717785 0.511767 Mn\n0.960223 0.282215 0.488233 Mn\n0.287288 0.814771 0.285185 Mn\n0.712712 0.185229 0.714815 Mn\n0.380601 0.454958 0.105480 Mn\n0.619399 0.545042 0.894520 Mn\n0.227271 0.144541 0.781925 P\n0.772729 0.855459 0.218075 P\n0.591653 0.771187 0.614682 P\n0.408347 0.228813 0.385318 P\n0.083175 0.582515 0.821824 P\n0.916825 0.417485 0.178176 P\n0.582379 0.503359 0.402269 H\n0.417621 0.496641 0.597731 H\n0.179959 0.876024 0.807658 H\n0.820041 0.123976 0.192342 H\n0.298056 0.543107 0.908857 O\n0.701944 0.456893 0.091143 O\n0.123833 0.535698 0.168286 O\n0.876167 0.464302 0.831714 O\n0.021037 0.169648 0.670573 O\n0.978963 0.830352 0.329427 O\n0.553823 0.754249 0.221562 O\n0.446177 0.245751 0.778438 O\n0.102486 0.782083 0.892570 O\n0.897514 0.217917 0.107430 O\n0.487741 0.382588 0.321348 O\n0.512259 0.617412 0.678652 O\n0.719635 0.703515 0.521249 O\n0.280365 0.296485 0.478751 O\n0.274542 0.061728 0.243735 O\n0.725458 0.938272 0.756265 O\n0.618665 0.199774 0.489623 O\n0.381335 0.800226 0.510377 O\n0.052562 0.544172 0.654628 O\n0.947438 0.455828 0.345372 O\n0.221232 0.186637 0.941700 O\n0.778768 0.813363 0.058300 O\n0.788361 0.061102 0.268373 O\n0.211639 0.938898 0.731627 O\n",
"nsites": 41,
"nelements": 4,
"elements": [
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Mn-O-P",
"density": 3.3806577284600947,
"density_atomic": 0.08709179946710795,
"volume": 470.7676296834872,
"volume_molar": 6.914704710257352,
"formula_full": "Mn7 P6 H4 O24",
"formula_reduced": "Mn7P6(HO6)4",
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"energy": -326.64062429,
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"updated_at": "2021-11-28T01:35:05.107000Z",
"spacegroup": 2
},
{
"id": "mp-887412",
"created_at": "2022-09-04T14:40:40.612472Z",
"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n4.438960 7.590268 0.000000\n-4.438960 7.590268 0.000000\n0.000000 4.663167 13.723688\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.857842 0.234185 0.761511 Li\n0.503015 0.245797 0.873285 Li\n0.765815 0.142158 0.238489 Li\n0.248966 0.998596 0.624811 Li\n0.641869 0.764642 0.488494 Li\n0.736653 0.857857 0.010686 Li\n0.263385 0.640703 0.736403 Li\n0.359297 0.736615 0.263597 Li\n0.754203 0.496985 0.126715 Li\n0.001404 0.751034 0.375189 Li\n0.235358 0.358131 0.511506 Li\n0.142143 0.263347 0.989314 Li\n0.677573 0.422713 0.340463 Mn\n0.577287 0.322427 0.659537 Mn\n0.424838 0.180882 0.087924 V\n0.316733 0.078152 0.411713 V\n0.921848 0.683267 0.588287 V\n0.182456 0.921879 0.837855 V\n0.819118 0.575162 0.912076 V\n0.078121 0.817544 0.162145 V\n0.867838 0.917583 0.758502 P\n0.631532 0.084558 0.494378 P\n0.827186 0.172814 0.000000 P\n0.082417 0.132162 0.241498 P\n0.674065 0.824394 0.250802 P\n0.581470 0.631206 0.741850 P\n0.419772 0.866887 0.006409 P\n0.318185 0.681815 0.500000 P\n0.915442 0.368468 0.505622 P\n0.175606 0.325935 0.749198 P\n0.368794 0.418530 0.258150 P\n0.133113 0.580228 0.993591 P\n0.718397 0.105775 0.767217 O\n0.615387 0.165222 0.579033 O\n0.669678 0.193326 0.394745 O\n0.838817 0.799573 0.856236 O\n0.880246 0.841243 0.672736 O\n0.192020 0.141914 0.746650 O\n0.898598 0.052526 0.093804 O\n0.452356 0.074250 0.509845 O\n0.947474 0.101402 0.906196 O\n0.106839 0.219127 0.509962 O\n0.780873 0.893161 0.490037 O\n0.643910 0.188629 0.996835 O\n0.858086 0.807980 0.253350 O\n0.158757 0.119754 0.327264 O\n0.659677 0.610456 0.828022 O\n0.554013 0.897882 0.344310 O\n0.200427 0.161183 0.143764 O\n0.390556 0.781352 0.737777 O\n0.603254 0.944991 0.156582 O\n0.693212 0.666298 0.643544 O\n0.048391 0.927193 0.740435 O\n0.432993 0.044748 0.989603 O\n0.302944 0.865215 0.503547 O\n0.925750 0.547644 0.490155 O\n0.072807 0.951609 0.259565 O\n0.685406 0.642768 0.247705 O\n0.570669 0.450951 0.755920 O\n0.955252 0.567007 0.010397 O\n0.307776 0.832266 0.105141 O\n0.387252 0.563013 0.594073 O\n0.610664 0.715089 0.011149 O\n0.806674 0.330322 0.605255 O\n0.436987 0.612748 0.405927 O\n0.340314 0.882906 0.921440 O\n0.834778 0.384613 0.420967 O\n0.134785 0.697056 0.496453 O\n0.357232 0.314594 0.752295 O\n0.218648 0.609444 0.262223 O\n0.894225 0.281603 0.232783 O\n0.055009 0.396746 0.843418 O\n0.549049 0.429331 0.244080 O\n0.102118 0.445987 0.655690 O\n0.811371 0.356090 0.003165 O\n0.117094 0.659686 0.078560 O\n0.167734 0.692224 0.894859 O\n0.333702 0.306788 0.356456 O\n0.389544 0.340323 0.171978 O\n0.284911 0.389336 0.988851 O\n",
"nsites": 80,
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"elements": [
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"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.9420451135924384,
"density_atomic": 0.08650691276302554,
"volume": 924.7815861739236,
"volume_molar": 6.961456105244298,
"formula_full": "Li12 Mn2 V6 P12 O48",
"formula_reduced": "Li6MnV3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -610.1737955799999,
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"updated_at": "2021-11-28T01:35:04.466000Z",
"spacegroup": 5
},
{
"id": "mp-1201793",
"created_at": "2022-09-04T14:40:40.616272Z",
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"id": "mp-1218603",
"created_at": "2022-09-04T14:40:40.553765Z",
"structure_string": "Sr3 Ti1 Ga10 O20\n1.0\n5.912598 7.857277 0.000000\n-5.912598 7.857277 0.000000\n0.000000 1.651610 4.882295\nSr Ti Ga O\n3 1 10 20\ndirect\n0.277580 0.277580 0.713294 Sr\n0.722420 0.722420 0.286706 Sr\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Ti\n0.007299 0.278108 0.345793 Ga\n0.278108 0.007299 0.345793 Ga\n0.992701 0.721892 0.654207 Ga\n0.721892 0.992701 0.654207 Ga\n0.635035 0.364965 0.500000 Ga\n0.364965 0.635035 0.500000 Ga\n0.856628 0.423029 0.834130 Ga\n0.423029 0.856628 0.834130 Ga\n0.143372 0.576971 0.165870 Ga\n0.576971 0.143372 0.165870 Ga\n0.906538 0.906538 0.496196 O\n0.093462 0.093462 0.503804 O\n0.307530 0.542900 0.892943 O\n0.542900 0.307530 0.892943 O\n0.692470 0.457100 0.107057 O\n0.457100 0.692470 0.107057 O\n0.828160 0.333587 0.574961 O\n0.333587 0.828160 0.574961 O\n0.171840 0.666413 0.425039 O\n0.666413 0.171840 0.425039 O\n0.605378 0.875382 0.651024 O\n0.875382 0.605378 0.651024 O\n0.394622 0.124618 0.348976 O\n0.124618 0.394622 0.348976 O\n0.566639 0.566639 0.611102 O\n0.433361 0.433361 0.388898 O\n0.002014 0.280674 0.985417 O\n0.280674 0.002014 0.985417 O\n0.997986 0.719326 0.014583 O\n0.719326 0.997986 0.014583 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Sr",
"Ti",
"Ga",
"O"
],
"chemical_system": "Ga-O-Sr-Ti",
"density": 4.860990325493532,
"density_atomic": 0.07495049203318238,
"volume": 453.63277915437016,
"volume_molar": 8.034824851228267,
"formula_full": "Sr3 Ti1 Ga10 O20",
"formula_reduced": "Sr3Ti(GaO2)10",
"formula_anonymous": "AB3C10D20",
"energy": -230.74096661,
"energy_per_atom": -6.786499017941176,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.00096661,
"band_gap": 2.6334,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030417,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.660000Z",
"spacegroup": 12
}
]
}