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{
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{
"id": "mp-1176234",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.988276 0.000000 0.000000\n-0.245960 5.012560 0.000000\n-0.658060 -1.422228 19.222657\nLi Mn Co O\n9 2 5 16\ndirect\n0.065660 0.682268 0.123797 Li\n0.689460 0.562217 0.377028 Li\n0.309689 0.450049 0.629674 Li\n0.921417 0.312529 0.868387 Li\n0.558464 0.192602 0.126533 Li\n0.188566 0.063777 0.378245 Li\n0.827677 0.938298 0.629328 Li\n0.435844 0.795912 0.866314 Li\n0.875175 0.624475 0.749326 Li\n0.997214 0.998817 0.998783 Mn\n0.625902 0.875159 0.250384 Mn\n0.252259 0.751002 0.501289 Co\n0.496589 0.499303 0.998417 Co\n0.126271 0.374903 0.250606 Co\n0.751690 0.251478 0.501835 Co\n0.375814 0.125733 0.749643 Co\n0.551542 0.831117 0.056923 O\n0.182828 0.706451 0.308299 O\n0.817792 0.592406 0.559439 O\n0.408221 0.428025 0.805474 O\n0.058136 0.339270 0.056543 O\n0.685166 0.214849 0.308064 O\n0.269870 0.086099 0.556136 O\n0.884309 0.984187 0.804328 O\n0.564763 0.535840 0.192665 O\n0.229503 0.416778 0.444912 O\n0.867649 0.265554 0.695217 O\n0.448736 0.164082 0.942664 O\n0.065131 0.044776 0.191678 O\n0.684721 0.909790 0.443022 O\n0.343388 0.823152 0.694057 O\n0.940551 0.659099 0.940988 O\n",
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{
"id": "mp-1209000",
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"structure_string": "Sc4 Cu2 B4 Ir10\n1.0\n9.359774 0.000000 0.000000\n0.000000 9.359774 0.000000\n0.000000 0.000000 3.059410\nSc Cu B Ir\n4 2 4 10\ndirect\n0.675682 0.175682 0.000000 Sc\n0.324318 0.824318 0.000000 Sc\n0.175682 0.324318 0.000000 Sc\n0.824318 0.675682 0.000000 Sc\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.126539 0.626539 0.000000 B\n0.873461 0.373461 0.000000 B\n0.626539 0.873461 0.000000 B\n0.373461 0.126539 0.000000 B\n0.214999 0.070678 0.500000 Ir\n0.785001 0.929322 0.500000 Ir\n0.070678 0.785001 0.500000 Ir\n0.714999 0.429322 0.500000 Ir\n0.929322 0.214999 0.500000 Ir\n0.285001 0.570678 0.500000 Ir\n0.570678 0.714999 0.500000 Ir\n0.429322 0.285001 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n",
"nsites": 20,
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"density": 14.078358677283294,
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"formula_full": "Sc4 Cu2 B4 Ir10",
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{
"id": "mp-1214737",
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"structure_string": "Ba4 Eu8 Cu4 O20\n1.0\n0.000000 -5.805143 0.000000\n-12.470988 0.000000 0.000000\n0.000000 0.000000 -7.481900\nBa Eu Cu O\n4 8 4 20\ndirect\n0.750000 0.594943 0.931104 Ba\n0.250000 0.405057 0.068896 Ba\n0.250000 0.905057 0.431104 Ba\n0.750000 0.094943 0.568896 Ba\n0.750000 0.426953 0.390761 Eu\n0.250000 0.573047 0.609239 Eu\n0.250000 0.073047 0.890761 Eu\n0.750000 0.926953 0.109239 Eu\n0.750000 0.713825 0.385985 Eu\n0.250000 0.286175 0.614015 Eu\n0.250000 0.786175 0.885985 Eu\n0.750000 0.213825 0.114015 Eu\n0.750000 0.839041 0.718874 Cu\n0.250000 0.160959 0.281126 Cu\n0.250000 0.660959 0.218874 Cu\n0.750000 0.339041 0.781126 Cu\n0.986761 0.732726 0.649508 O\n0.013239 0.267274 0.350492 O\n0.013239 0.767274 0.149508 O\n0.486761 0.267274 0.350492 O\n0.986761 0.232726 0.850492 O\n0.513239 0.732726 0.649508 O\n0.513239 0.232726 0.850492 O\n0.486761 0.767274 0.149508 O\n0.750000 0.902764 0.421875 O\n0.250000 0.097236 0.578125 O\n0.250000 0.597236 0.921875 O\n0.750000 0.402764 0.078125 O\n0.981761 0.931399 0.826103 O\n0.018239 0.068601 0.173897 O\n0.018239 0.568601 0.326103 O\n0.481761 0.068601 0.173897 O\n0.981761 0.431399 0.673897 O\n0.518239 0.931399 0.826103 O\n0.518239 0.431399 0.673897 O\n0.481761 0.568601 0.326103 O\n",
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"elements": [
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],
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"formula_full": "Ba4 Eu8 Cu4 O20",
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{
"id": "mp-1639368",
"created_at": "2022-09-04T14:46:12.764448Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n5.155832 0.003137 -0.781644\n-1.119088 12.840398 1.278610\n0.318668 0.194088 6.486150\nLi Mn Co O\n14 8 2 24\ndirect\n0.500017 0.083417 0.833145 Li\n0.499984 0.583250 0.833524 Li\n0.254867 0.204019 0.072724 Li\n0.244848 0.702998 0.070956 Li\n0.745133 0.462650 0.593940 Li\n0.755153 0.963670 0.595708 Li\n0.755897 0.128280 0.250867 Li\n0.760750 0.628704 0.252275 Li\n0.755080 0.291184 0.926372 Li\n0.761484 0.792163 0.924262 Li\n0.239252 0.037965 0.414387 Li\n0.244102 0.538388 0.415796 Li\n0.244919 0.375485 0.740292 Li\n0.238519 0.874507 0.742401 Li\n0.999965 0.500203 0.999407 Mn\n0.999908 0.999195 0.001620 Mn\n0.000035 0.166462 0.667260 Mn\n0.000093 0.667469 0.665048 Mn\n0.499464 0.418098 0.164013 Mn\n0.500081 0.918529 0.162335 Mn\n0.500540 0.248569 0.502657 Mn\n0.499918 0.748136 0.504337 Mn\n0.999999 0.833334 0.333333 Co\n0.000000 0.333332 0.333334 Co\n0.895482 0.140624 0.947755 O\n0.894574 0.641057 0.946946 O\n0.105429 0.025608 0.719717 O\n0.104517 0.526042 0.718911 O\n0.387293 0.391830 0.449560 O\n0.353202 0.885942 0.438071 O\n0.612705 0.274837 0.217108 O\n0.646796 0.780724 0.228602 O\n0.894536 0.307608 0.614180 O\n0.891830 0.808278 0.615097 O\n0.895694 0.473464 0.281667 O\n0.891849 0.974926 0.282077 O\n0.104305 0.193202 0.385003 O\n0.108154 0.691743 0.384584 O\n0.105462 0.359055 0.052489 O\n0.108170 0.858391 0.051565 O\n0.345607 0.050747 0.116405 O\n0.346654 0.551727 0.116103 O\n0.346142 0.224857 0.767825 O\n0.346033 0.725190 0.768972 O\n0.653343 0.114938 0.550564 O\n0.654395 0.615919 0.550262 O\n0.653855 0.441808 0.898842 O\n0.653966 0.941477 0.897700 O\n",
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"formula_full": "Li14 Mn8 Co2 O24",
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{
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"created_at": "2022-09-04T14:46:12.759602Z",
"structure_string": "Sc6 Co4 Ge6\n1.0\n2.020771 -4.951811 0.000000\n2.020771 4.951811 0.000000\n0.000000 0.000000 13.291056\nSc Co Ge\n6 4 6\ndirect\n0.579966 0.420034 0.889451 Sc\n0.420034 0.579966 0.110549 Sc\n0.420034 0.579966 0.389451 Sc\n0.579966 0.420034 0.610549 Sc\n0.853431 0.146569 0.750000 Sc\n0.146569 0.853431 0.250000 Sc\n0.290973 0.709027 0.902035 Co\n0.709027 0.290973 0.097965 Co\n0.709027 0.290973 0.402035 Co\n0.290973 0.709027 0.597965 Co\n0.876796 0.123204 0.960154 Ge\n0.123204 0.876796 0.039846 Ge\n0.123204 0.876796 0.460154 Ge\n0.876796 0.123204 0.539846 Ge\n0.153547 0.846453 0.750000 Ge\n0.846453 0.153547 0.250000 Ge\n",
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{
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{
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{
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"structure_string": "Li4 Ti26 O44\n1.0\n5.046488 -5.789175 0.000000\n5.046488 5.789175 0.000000\n0.000000 0.000000 14.056681\nLi Ti O\n4 26 44\ndirect\n0.665889 0.665889 0.912819 Li\n0.165889 0.165889 0.587181 Li\n0.834111 0.834111 0.412819 Li\n0.334111 0.334111 0.087181 Li\n0.056525 0.798892 0.177648 Ti\n0.201108 0.943475 0.822352 Ti\n0.238382 0.761618 0.500000 Ti\n0.074022 0.567394 0.651411 Ti\n0.432606 0.925978 0.348589 Ti\n0.067394 0.574022 0.848589 Ti\n0.425978 0.932606 0.151411 Ti\n0.261618 0.738382 0.000000 Ti\n0.298892 0.556525 0.322352 Ti\n0.443475 0.701108 0.677648 Ti\n0.000000 0.000000 0.000000 Ti\n0.337536 0.337536 0.838645 Ti\n0.837536 0.837536 0.661355 Ti\n0.500000 0.500000 0.500000 Ti\n0.662464 0.662464 0.161355 Ti\n0.162464 0.162464 0.338645 Ti\n0.701108 0.443475 0.677648 Ti\n0.556525 0.298892 0.322352 Ti\n0.738382 0.261618 0.000000 Ti\n0.574022 0.067394 0.848589 Ti\n0.932606 0.425978 0.151411 Ti\n0.925978 0.432606 0.348589 Ti\n0.567394 0.074022 0.651411 Ti\n0.761618 0.238382 0.500000 Ti\n0.943475 0.201108 0.822352 Ti\n0.798892 0.056525 0.177648 Ti\n0.025066 0.782104 0.578668 O\n0.217896 0.974934 0.421331 O\n0.037057 0.788717 0.919680 O\n0.211283 0.962943 0.080320 O\n0.101784 0.599075 0.090687 O\n0.400925 0.898216 0.909313 O\n0.224808 0.724808 0.750000 O\n0.275192 0.775192 0.250000 O\n0.099075 0.601784 0.409313 O\n0.398216 0.900925 0.590687 O\n0.118099 0.375835 0.754323 O\n0.124165 0.381901 0.254323 O\n0.618099 0.875835 0.745677 O\n0.624165 0.881901 0.245677 O\n0.288717 0.537057 0.580320 O\n0.462943 0.711283 0.419680 O\n0.282104 0.525066 0.921331 O\n0.474934 0.717896 0.078669 O\n0.155502 0.155502 0.904394 O\n0.496550 0.496550 0.755045 O\n0.996550 0.996550 0.744955 O\n0.655502 0.655502 0.595606 O\n0.344498 0.344498 0.404394 O\n0.503450 0.503450 0.244955 O\n0.844498 0.844498 0.095606 O\n0.003450 0.003450 0.255045 O\n0.525066 0.282104 0.921331 O\n0.717896 0.474934 0.078669 O\n0.537057 0.288717 0.580320 O\n0.711283 0.462943 0.419680 O\n0.875835 0.618099 0.745677 O\n0.881901 0.624165 0.245677 O\n0.375835 0.118099 0.754323 O\n0.381901 0.124165 0.254323 O\n0.900925 0.398216 0.590687 O\n0.601784 0.099075 0.409313 O\n0.724808 0.224808 0.750000 O\n0.775192 0.275192 0.250000 O\n0.898216 0.400925 0.909313 O\n0.599075 0.101784 0.090687 O\n0.788717 0.037057 0.919680 O\n0.962943 0.211283 0.080320 O\n0.782104 0.025066 0.578668 O\n0.974934 0.217896 0.421331 O\n",
"nsites": 74,
"nelements": 3,
"elements": [
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"O"
],
"chemical_system": "Li-O-Ti",
"density": 3.9955703113609946,
"density_atomic": 0.090097556345054,
"volume": 821.3319317629008,
"volume_molar": 6.684022302376897,
"formula_full": "Li4 Ti26 O44",
"formula_reduced": "Li2Ti13O22",
"formula_anonymous": "A2B13C22",
"energy": -670.30467345,
"energy_per_atom": -9.058171262837838,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -640.07667345,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021017,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.814000Z",
"spacegroup": 64
},
{
"id": "mp-1101823",
"created_at": "2022-09-04T14:46:14.109138Z",
"structure_string": "Cd1 N4 O6\n1.0\n6.019405 0.000000 0.000000\n0.000000 6.019405 0.000000\n0.000000 0.000000 6.019405\nCd N O\n1 4 6\ndirect\n0.500000 0.500000 0.500000 Cd\n0.500000 0.000000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.000000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.500000 0.000000 0.298660 O\n0.500000 0.000000 0.701340 O\n0.298660 0.500000 0.000000 O\n0.701340 0.500000 0.000000 O\n0.000000 0.298660 0.500000 O\n0.000000 0.701340 0.500000 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
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"N",
"O"
],
"chemical_system": "Cd-N-O",
"density": 2.0132885627181167,
"density_atomic": 0.050434996045572535,
"volume": 218.10252527948083,
"volume_molar": 11.940400975859017,
"formula_full": "Cd1 N4 O6",
"formula_reduced": "Cd(N2O3)2",
"formula_anonymous": "AB4C6",
"energy": -57.52762412,
"energy_per_atom": -5.229784010909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.40562412,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.012761,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.105000Z",
"spacegroup": 200
}
]
}