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{
"id": "mp-676713",
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{
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"created_at": "2022-09-04T14:44:19.330391Z",
"structure_string": "Ce1 Mo12 N2 O54\n1.0\n8.275991 -6.524341 0.000000\n8.275991 6.524341 0.000000\n3.132555 0.000000 10.062115\nCe Mo N O\n1 12 2 54\ndirect\n0.000000 0.000000 0.000000 Ce\n0.069881 0.148797 0.655539 Mo\n0.655539 0.069881 0.148797 Mo\n0.148797 0.655539 0.069881 Mo\n0.930119 0.851203 0.344461 Mo\n0.344461 0.930119 0.851203 Mo\n0.851203 0.344461 0.930119 Mo\n0.063711 0.832524 0.719484 Mo\n0.719484 0.063711 0.832524 Mo\n0.832524 0.719484 0.063711 Mo\n0.936289 0.167476 0.280516 Mo\n0.280516 0.936289 0.167476 Mo\n0.167476 0.280516 0.936289 Mo\n0.638175 0.638175 0.638175 N\n0.361825 0.361825 0.361825 N\n0.209928 0.214871 0.573862 O\n0.573862 0.209928 0.214871 O\n0.214871 0.573862 0.209928 O\n0.790072 0.785129 0.426138 O\n0.426138 0.790072 0.785129 O\n0.785129 0.426138 0.790072 O\n0.172711 0.969663 0.792132 O\n0.792132 0.172711 0.969663 O\n0.969663 0.792132 0.172711 O\n0.827289 0.030337 0.207868 O\n0.207868 0.827289 0.030337 O\n0.030337 0.207868 0.827289 O\n0.939007 0.255091 0.581829 O\n0.581829 0.939007 0.255091 O\n0.255091 0.581829 0.939007 O\n0.060993 0.744909 0.418171 O\n0.418171 0.060993 0.744909 O\n0.744909 0.418171 0.060993 O\n0.913364 0.024562 0.787513 O\n0.787513 0.913364 0.024562 O\n0.024562 0.787513 0.913364 O\n0.086636 0.975438 0.212487 O\n0.212487 0.086636 0.975438 O\n0.975438 0.212487 0.086636 O\n0.092441 0.991276 0.579996 O\n0.579996 0.092441 0.991276 O\n0.991276 0.579996 0.092441 O\n0.907559 0.008724 0.420004 O\n0.420004 0.907559 0.008724 O\n0.008724 0.420004 0.907559 O\n0.206044 0.720302 0.670486 O\n0.670486 0.206044 0.720302 O\n0.720302 0.670486 0.206044 O\n0.793956 0.279698 0.329514 O\n0.329514 0.793956 0.279698 O\n0.279698 0.329514 0.793956 O\n0.939633 0.777054 0.676532 O\n0.676532 0.939633 0.777054 O\n0.777054 0.676532 0.939633 O\n0.060367 0.222946 0.323468 O\n0.323468 0.060367 0.222946 O\n0.222946 0.323468 0.060367 O\n0.486188 0.887737 0.463699 O\n0.463699 0.486188 0.887737 O\n0.887737 0.463699 0.486188 O\n0.513812 0.112263 0.536301 O\n0.536301 0.513812 0.112263 O\n0.112263 0.536301 0.513812 O\n0.490376 0.499326 0.769368 O\n0.769368 0.490376 0.499326 O\n0.499326 0.769368 0.490376 O\n0.509624 0.500674 0.230632 O\n0.230632 0.509624 0.500674 O\n0.500674 0.230632 0.509624 O\n",
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{
"id": "mp-1196708",
"created_at": "2022-09-04T14:44:19.343841Z",
"structure_string": "Ge14 N4 O30\n1.0\n3.780196 6.948074 0.000000\n-3.780196 6.948074 0.000000\n0.000000 0.958165 15.079451\nGe N O\n14 4 30\ndirect\n0.280752 0.235597 0.161422 Ge\n0.764403 0.719248 0.338578 Ge\n0.719248 0.764403 0.838578 Ge\n0.235597 0.280752 0.661422 Ge\n0.659202 0.356687 0.347235 Ge\n0.643313 0.340798 0.152765 Ge\n0.340798 0.643313 0.652765 Ge\n0.356687 0.659202 0.847235 Ge\n0.233457 0.375175 0.365073 Ge\n0.624825 0.766543 0.134927 Ge\n0.766543 0.624825 0.634927 Ge\n0.375175 0.233457 0.865073 Ge\n0.000000 0.500000 0.000000 Ge\n0.500000 0.000000 0.500000 Ge\n0.325565 0.845876 0.493029 N\n0.154124 0.674435 0.006971 N\n0.674435 0.154124 0.506971 N\n0.845876 0.325565 0.993029 N\n0.403490 0.456079 0.345298 O\n0.543921 0.596510 0.154702 O\n0.596510 0.543921 0.654702 O\n0.456079 0.403490 0.845298 O\n0.228521 0.241038 0.276948 O\n0.758962 0.771479 0.223052 O\n0.771479 0.758962 0.723052 O\n0.241038 0.228521 0.776948 O\n0.782463 0.217537 0.250000 O\n0.217537 0.782463 0.750000 O\n0.384256 0.989448 0.127225 O\n0.010552 0.615744 0.372775 O\n0.615744 0.010552 0.872775 O\n0.989448 0.384256 0.627225 O\n0.275078 0.245154 0.466966 O\n0.754846 0.724922 0.033034 O\n0.724922 0.754846 0.533034 O\n0.245154 0.275078 0.966966 O\n0.452060 0.309532 0.128675 O\n0.690468 0.547940 0.371325 O\n0.547940 0.690468 0.871325 O\n0.309532 0.452060 0.628675 O\n0.045595 0.408420 0.116116 O\n0.591580 0.954405 0.383884 O\n0.954405 0.591580 0.883884 O\n0.408420 0.045595 0.616116 O\n0.781955 0.163921 0.443266 O\n0.836079 0.218045 0.056734 O\n0.218045 0.836079 0.556734 O\n0.163921 0.781955 0.943266 O\n",
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{
"id": "mp-1216972",
"created_at": "2022-09-04T14:44:19.410721Z",
"structure_string": "Ti2 Cr2 Cu2 S8\n1.0\n-3.484042 3.559384 4.967008\n3.484042 -3.559384 4.967008\n3.484042 3.559384 -4.967008\nTi Cr Cu S\n2 2 2 8\ndirect\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.624467 0.874467 0.750000 Cu\n0.375533 0.125533 0.250000 Cu\n0.232705 0.742910 0.489795 S\n0.753115 0.742910 0.010205 S\n0.755569 0.738604 0.483035 S\n0.755569 0.272533 0.016965 S\n0.767295 0.257090 0.510205 S\n0.246885 0.257090 0.989795 S\n0.244431 0.261396 0.516965 S\n0.244431 0.727467 0.983035 S\n",
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{
"id": "mp-1174838",
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"structure_string": "Li14 Mn4 Co6 O24\n1.0\n-5.781327 0.089539 0.490890\n0.152428 -7.378406 6.419153\n3.212198 7.604498 3.099875\nLi Mn Co O\n14 4 6 24\ndirect\n0.917975 0.666861 0.835554 Li\n0.415339 0.666496 0.831128 Li\n0.666611 0.166679 0.833331 Li\n0.166618 0.166683 0.833333 Li\n0.417075 0.166670 0.333376 Li\n0.916236 0.166700 0.333341 Li\n0.594621 0.333329 0.193291 Li\n0.095189 0.330460 0.191777 Li\n0.238153 0.002859 0.474911 Li\n0.738714 0.999971 0.473371 Li\n0.846194 0.841407 0.170353 Li\n0.345251 0.840690 0.170545 Li\n0.988106 0.492669 0.496160 Li\n0.487174 0.491956 0.496351 Li\n0.012263 0.003176 0.013038 Mn\n0.512219 0.003381 0.012886 Mn\n0.821117 0.329939 0.653771 Mn\n0.321072 0.330135 0.653598 Mn\n0.166690 0.666656 0.333335 Co\n0.743256 0.496235 0.001041 Co\n0.242463 0.495438 0.000522 Co\n0.090886 0.837897 0.666124 Co\n0.590086 0.837099 0.665623 Co\n0.666684 0.666665 0.333341 Co\n0.786340 0.148819 0.074752 O\n0.286071 0.148657 0.074663 O\n0.546967 0.184492 0.591875 O\n0.047244 0.184660 0.591968 O\n0.544525 0.650987 0.086369 O\n0.040425 0.651143 0.076657 O\n0.292910 0.682177 0.590010 O\n0.788826 0.682348 0.580314 O\n0.215153 0.336420 0.438093 O\n0.715568 0.336648 0.438601 O\n0.118179 0.996944 0.228559 O\n0.617774 0.996730 0.228087 O\n0.969144 0.824693 0.414388 O\n0.469744 0.822342 0.414116 O\n0.863619 0.510997 0.252571 O\n0.364210 0.508636 0.252284 O\n0.608963 0.482616 0.744241 O\n0.109196 0.482656 0.744173 O\n0.724372 0.850700 0.922418 O\n0.224148 0.850656 0.922482 O\n0.895845 0.992167 0.762452 O\n0.395409 0.992720 0.762390 O\n0.937903 0.340597 0.904251 O\n0.437472 0.341146 0.904183 O\n",
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{
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"structure_string": "Ca2 Cr8 O12\n1.0\n1.552200 -5.174823 0.000000\n1.552200 5.174823 0.000000\n0.000000 0.000000 15.144402\nCa Cr O\n2 8 12\ndirect\n0.336825 0.663175 0.750000 Ca\n0.663175 0.336825 0.250000 Ca\n0.136859 0.863141 0.043252 Cr\n0.589425 0.410575 0.633068 Cr\n0.863141 0.136859 0.956748 Cr\n0.410575 0.589425 0.366932 Cr\n0.136859 0.863141 0.456748 Cr\n0.863141 0.136859 0.543251 Cr\n0.410575 0.589425 0.133068 Cr\n0.589425 0.410575 0.866932 Cr\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.962964 0.037036 0.843024 O\n0.037036 0.962964 0.156976 O\n0.037036 0.962964 0.343024 O\n0.962964 0.037036 0.656976 O\n0.211301 0.788699 0.914403 O\n0.788699 0.211301 0.085597 O\n0.788699 0.211301 0.414403 O\n0.211301 0.788699 0.585597 O\n0.673949 0.326051 0.750000 O\n0.326051 0.673949 0.250000 O\n",
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{
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"structure_string": "Hg1 P2 Se1\n1.0\n0.000000 3.365933 3.365933\n3.365933 0.000000 3.365933\n3.365933 3.365933 0.000000\nHg P Se\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 P\n0.250000 0.250000 0.250000 P\n0.750000 0.750000 0.750000 Se\n",
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{
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"structure_string": "In4 Sb2\n1.0\n2.689952 -4.659134 0.000000\n2.689952 4.659134 0.000000\n0.000000 0.000000 6.722552\nIn Sb\n4 2\ndirect\n0.333333 0.666667 0.750000 In\n0.666667 0.333333 0.250000 In\n0.000000 0.000000 0.000000 In\n0.000000 0.000000 0.500000 In\n0.333333 0.666667 0.250000 Sb\n0.666667 0.333333 0.750000 Sb\n",
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{
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"structure_string": "Co4 Te1 O8\n1.0\n-1.875242 2.565318 5.094426\n3.464880 4.197381 2.371220\n0.148943 3.243886 -5.131574\nCo Te O\n4 1 8\ndirect\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Te\n0.450020 0.788796 0.709023 O\n0.549980 0.211204 0.290977 O\n0.938264 0.814166 0.248164 O\n0.061736 0.185834 0.751836 O\n0.951626 0.765656 0.733805 O\n0.495001 0.789325 0.254691 O\n0.048374 0.234344 0.266195 O\n0.504999 0.210675 0.745309 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
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"Te",
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],
"chemical_system": "Co-O-Te",
"density": 5.249841348061028,
"density_atomic": 0.0836505762395262,
"volume": 155.40837355113518,
"volume_molar": 7.199162313904592,
"formula_full": "Co4 Te1 O8",
"formula_reduced": "Co4TeO8",
"formula_anonymous": "AB4C8",
"energy": -88.1888244,
"energy_per_atom": -6.783755723076923,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -76.1408244,
"band_gap": 0.7538,
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"is_magnetic": true,
"total_magnetization": 0.0008521,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.478000Z",
"spacegroup": 2
},
{
"id": "mp-1178420",
"created_at": "2022-09-04T14:44:19.368497Z",
"structure_string": "Co4 Pb4 O12\n1.0\n2.526812 -4.910113 0.004549\n5.772693 -0.128818 -0.081732\n-2.516907 -1.307473 9.121948\nCo Pb O\n4 4 12\ndirect\n0.968383 0.063343 0.677505 Co\n0.531577 0.936693 0.822517 Co\n0.468490 0.063095 0.177412 Co\n0.031479 0.936840 0.322557 Co\n0.792107 0.415522 0.069375 Pb\n0.292289 0.415492 0.569187 Pb\n0.707761 0.584561 0.430745 Pb\n0.207892 0.584397 0.930671 Pb\n0.037451 0.240850 0.228573 O\n0.537462 0.240705 0.728446 O\n0.583080 0.240943 0.367047 O\n0.082997 0.240893 0.867116 O\n0.518827 0.240248 0.025190 O\n0.019015 0.240262 0.525137 O\n0.981127 0.759766 0.474809 O\n0.481041 0.759694 0.974845 O\n0.916920 0.759171 0.132935 O\n0.416965 0.759092 0.632923 O\n0.462595 0.759240 0.271481 O\n0.962543 0.759195 0.771531 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Pb",
"O"
],
"chemical_system": "Co-O-Pb",
"density": 8.205797052471079,
"density_atomic": 0.0786557244860088,
"volume": 254.27265632214193,
"volume_molar": 7.656328638955213,
"formula_full": "Co4 Pb4 O12",
"formula_reduced": "CoPbO3",
"formula_anonymous": "ABC3",
"energy": -128.36571281,
"energy_per_atom": -6.4182856405,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -113.56971281,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 8.17e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.174000Z",
"spacegroup": 148
},
{
"id": "mp-1047085",
"created_at": "2022-09-04T14:44:18.410222Z",
"structure_string": "Sr4 Mn4 Ga2 O14\n1.0\n-2.652312 2.722965 12.462194\n2.652312 -2.722965 12.462194\n2.652312 2.722965 -12.462194\nSr Mn Ga O\n4 4 2 14\ndirect\n0.330519 0.840411 0.485269 Sr\n0.669481 0.154751 0.509893 Sr\n0.855142 0.340411 0.509893 Sr\n0.144858 0.654751 0.485269 Sr\n0.568013 0.570123 0.986911 Mn\n0.916788 0.918898 0.986911 Mn\n0.083212 0.070123 0.002110 Mn\n0.431987 0.418898 0.002110 Mn\n0.680863 0.791549 0.972412 Ga\n0.319137 0.291549 0.110686 Ga\n0.172503 0.170491 0.497122 O\n0.641617 0.151400 0.293017 O\n0.173369 0.670491 0.997988 O\n0.141020 0.159530 0.941192 O\n0.334114 0.331136 0.493127 O\n0.338009 0.831136 0.997022 O\n0.358383 0.651400 0.509783 O\n0.826631 0.824619 0.497122 O\n0.827497 0.324619 0.997988 O\n0.718339 0.659530 0.018511 O\n0.858980 0.800172 0.018511 O\n0.281661 0.300172 0.941192 O\n0.665886 0.159013 0.997022 O\n0.661991 0.659013 0.493127 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Mn",
"Ga",
"O"
],
"chemical_system": "Ga-Mn-O-Sr",
"density": 4.306468069074632,
"density_atomic": 0.0666638011551582,
"volume": 360.0154744272779,
"volume_molar": 9.033599428246866,
"formula_full": "Sr4 Mn4 Ga2 O14",
"formula_reduced": "Sr2Mn2GaO7",
"formula_anonymous": "AB2C2D7",
"energy": -173.66779065999998,
"energy_per_atom": -7.236157944166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -157.37779066,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.904000Z",
"spacegroup": 46
},
{
"id": "mp-1100698",
"created_at": "2022-09-04T14:44:20.566750Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.803876 0.000000 0.000000\n0.000000 5.872686 0.000000\n0.000000 0.088088 8.490372\nLi Mn Co O\n9 2 5 16\ndirect\n0.255065 0.251257 0.260738 Li\n0.255065 0.748743 0.739262 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.744935 0.748743 0.739262 Li\n0.744935 0.251257 0.260738 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Co\n0.256964 0.743917 0.262214 Co\n0.256964 0.256083 0.737786 Co\n0.743036 0.256083 0.737786 Co\n0.743036 0.743917 0.262214 Co\n0.244992 0.226099 0.999071 O\n0.228036 0.730953 0.491119 O\n0.500000 0.993405 0.260730 O\n0.500000 0.476207 0.759540 O\n0.771964 0.730953 0.491119 O\n0.755008 0.226099 0.999071 O\n0.000000 0.497742 0.728509 O\n0.000000 0.975244 0.230864 O\n0.228036 0.269047 0.508881 O\n0.244992 0.773901 0.000929 O\n0.500000 0.006595 0.739270 O\n0.500000 0.523793 0.240460 O\n0.755008 0.773901 0.000929 O\n0.771964 0.269047 0.508881 O\n0.000000 0.502258 0.271491 O\n0.000000 0.024756 0.769136 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1486485934047375,
"density_atomic": 0.11057790396878128,
"volume": 289.38873727462175,
"volume_molar": 5.446061594457597,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -205.79444041,
"energy_per_atom": -6.4310762628125,
"energy_above_hull": null,
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"energy_uncorrected": -183.27644041,
"band_gap": 1.1774999999999998,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.911000Z",
"spacegroup": 10
}
]
}