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{
"id": "mp-1093756",
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"structure_string": "Cr1 Sn1 Rh2\n1.0\n-4.678539 5.323347 7.539552\n4.678539 -5.323347 7.539552\n4.678539 5.323347 -7.539552\nCr Sn Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Sn\n0.000000 0.224998 0.224998 Rh\n0.000000 0.775002 0.775002 Rh\n",
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{
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"structure_string": "Mg8 Si12\n1.0\n3.783736 0.000000 0.000000\n-0.815112 5.832026 0.000000\n-0.884198 -1.280162 17.299218\nMg Si\n8 12\ndirect\n0.296674 0.924482 0.217361 Mg\n0.813628 0.126818 0.794835 Mg\n0.345847 0.160392 0.061537 Mg\n0.778666 0.847349 0.946022 Mg\n0.673103 0.613166 0.726629 Mg\n0.422034 0.483938 0.282727 Mg\n0.001323 0.568942 0.550814 Mg\n0.389648 0.256786 0.436484 Mg\n0.181824 0.657726 0.057535 Si\n0.911823 0.354663 0.956418 Si\n0.698034 0.606704 0.142479 Si\n0.399796 0.420763 0.872328 Si\n0.084794 0.953448 0.651452 Si\n0.859009 0.166763 0.319957 Si\n0.880458 0.070448 0.526968 Si\n0.517646 0.758736 0.445582 Si\n0.618073 0.208252 0.641130 Si\n0.004595 0.794090 0.358248 Si\n0.859421 0.238472 0.181289 Si\n0.263754 0.788079 0.830195 Si\n",
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"formula_full": "Mg8 Si12",
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"spacegroup": 1
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{
"id": "mp-980392",
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"structure_string": "Tm1 Sc1 Hg2\n1.0\n0.000000 3.604301 3.604301\n3.604301 0.000000 3.604301\n3.604301 3.604301 0.000000\nTm Sc Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Tm\n0.000000 0.000000 0.000000 Sc\n0.750000 0.750000 0.750000 Hg\n0.250000 0.250000 0.250000 Hg\n",
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"volume": 93.64684548890656,
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"formula_full": "Tm1 Sc1 Hg2",
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"updated_at": "2021-11-28T01:34:26.537000Z",
"spacegroup": 225
},
{
"id": "mp-1185924",
"created_at": "2022-09-04T14:39:34.313459Z",
"structure_string": "Mn3 Re1\n1.0\n0.000000 2.910922 2.910922\n2.910922 0.000000 2.910922\n2.910922 2.910922 0.000000\nMn Re\n3 1\ndirect\n0.250000 0.250000 0.250000 Mn\n0.750000 0.750000 0.750000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Re\n",
"nsites": 4,
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"elements": [
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"density": 11.81573283902016,
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"volume": 49.33120237323419,
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"formula_full": "Mn3 Re1",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:28.223000Z",
"spacegroup": 225
},
{
"id": "mp-1186499",
"created_at": "2022-09-04T14:39:34.314229Z",
"structure_string": "Pm6 Ag2\n1.0\n3.525543 -6.106419 0.000000\n3.525543 6.106419 0.000000\n0.000000 0.000000 5.449088\nPm Ag\n6 2\ndirect\n0.174198 0.348395 0.250000 Pm\n0.651605 0.825802 0.250000 Pm\n0.174198 0.825802 0.250000 Pm\n0.825802 0.651605 0.750000 Pm\n0.348395 0.174198 0.750000 Pm\n0.825802 0.174198 0.750000 Pm\n0.333333 0.666667 0.750000 Ag\n0.666667 0.333333 0.250000 Ag\n",
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"density": 7.684348656889186,
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"volume": 234.6207582100401,
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"formula_full": "Pm6 Ag2",
"formula_reduced": "Pm3Ag",
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"energy": -34.02274115,
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"updated_at": "2021-11-28T01:34:35.453000Z",
"spacegroup": 194
},
{
"id": "mp-1226408",
"created_at": "2022-09-04T14:39:34.315524Z",
"structure_string": "Cr3 Ni1 Sn8\n1.0\n0.000000 0.000000 -5.479641\n-3.392265 3.392265 2.739820\n6.622322 6.622322 0.000000\nCr Ni Sn\n3 1 8\ndirect\n0.250000 0.000000 0.500000 Cr\n0.250000 0.000000 0.000000 Cr\n0.750000 0.000000 0.500000 Cr\n0.750000 0.000000 0.000000 Ni\n0.250000 0.500000 0.412045 Sn\n0.750000 0.500000 0.915813 Sn\n0.250000 0.500000 0.084187 Sn\n0.750000 0.500000 0.587955 Sn\n0.912179 0.824302 0.248028 Sn\n0.412123 0.824302 0.751972 Sn\n0.587821 0.175698 0.248028 Sn\n0.087877 0.175698 0.751972 Sn\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Cr-Ni-Sn",
"density": 7.853347981914416,
"density_atomic": 0.04874152112769873,
"volume": 246.19666605317875,
"volume_molar": 12.3552581467913,
"formula_full": "Cr3 Ni1 Sn8",
"formula_reduced": "Cr3NiSn8",
"formula_anonymous": "AB3C8",
"energy": -65.71957498,
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"updated_at": "2021-11-28T01:34:31.598000Z",
"spacegroup": 21
},
{
"id": "mp-778822",
"created_at": "2022-09-04T14:39:34.323745Z",
"structure_string": "Mn4 S6 O24\n1.0\n8.019219 -4.182347 0.000000\n8.019219 4.182347 0.000000\n5.837956 0.000000 6.907834\nMn S O\n4 6 24\ndirect\n0.144326 0.144326 0.144326 Mn\n0.345923 0.345923 0.345923 Mn\n0.654077 0.654077 0.654077 Mn\n0.855674 0.855674 0.855674 Mn\n0.744001 0.043642 0.456712 S\n0.956358 0.543288 0.255999 S\n0.543288 0.255999 0.956358 S\n0.456712 0.744001 0.043642 S\n0.043642 0.456712 0.744001 S\n0.255999 0.956358 0.543288 S\n0.527411 0.218353 0.149912 O\n0.218353 0.149912 0.527411 O\n0.786200 0.020550 0.604429 O\n0.870489 0.126725 0.259630 O\n0.149912 0.527411 0.218353 O\n0.740370 0.129511 0.873275 O\n0.979450 0.395571 0.213800 O\n0.536082 0.172251 0.487839 O\n0.827749 0.512161 0.463918 O\n0.395571 0.213800 0.979450 O\n0.873275 0.740370 0.129511 O\n0.512161 0.463918 0.827749 O\n0.487839 0.536082 0.172251 O\n0.126725 0.259630 0.870489 O\n0.604429 0.786200 0.020550 O\n0.172251 0.487839 0.536082 O\n0.463918 0.827749 0.512161 O\n0.020550 0.604429 0.786200 O\n0.259630 0.870489 0.126725 O\n0.850088 0.472589 0.781647 O\n0.129511 0.873275 0.740370 O\n0.213800 0.979450 0.395571 O\n0.781647 0.850088 0.472589 O\n0.472589 0.781647 0.850088 O\n",
"nsites": 34,
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"elements": [
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"S",
"O"
],
"chemical_system": "Mn-O-S",
"density": 2.853039938520235,
"density_atomic": 0.07337614518697946,
"volume": 463.3658515769683,
"volume_molar": 8.20721876933462,
"formula_full": "Mn4 S6 O24",
"formula_reduced": "Mn2(SO4)3",
"formula_anonymous": "A2B3C12",
"energy": -243.90955758,
"energy_per_atom": -7.173810517058824,
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"spacegroup": 148
},
{
"id": "mp-778885",
"created_at": "2022-09-04T14:39:34.325297Z",
"structure_string": "Li10 Mn3 Cr2 Ni3 O16\n1.0\n2.967144 5.174070 0.000000\n-2.967144 5.174070 0.000000\n0.000000 0.121791 9.779776\nLi Mn Cr Ni O\n10 3 2 3 16\ndirect\n0.377979 0.814339 0.056708 Li\n0.814339 0.377979 0.056708 Li\n0.664694 0.664694 0.266630 Li\n0.798210 0.798210 0.040829 Li\n0.002062 0.002062 0.980593 Li\n0.199492 0.199492 0.548356 Li\n0.335184 0.335184 0.766444 Li\n0.186965 0.607223 0.539672 Li\n0.009528 0.009528 0.478894 Li\n0.607223 0.186965 0.539672 Li\n0.339953 0.832142 0.780383 Mn\n0.832142 0.339953 0.780383 Mn\n0.180087 0.180087 0.279976 Mn\n0.341050 0.341050 0.025314 Cr\n0.675657 0.675657 0.522008 Cr\n0.834051 0.834051 0.778625 Ni\n0.173691 0.672624 0.280085 Ni\n0.672624 0.173691 0.280085 Ni\n0.341188 0.858478 0.397621 O\n0.508160 0.508160 0.638713 O\n0.020664 0.020664 0.171739 O\n0.659115 0.659115 0.891311 O\n0.013943 0.013943 0.675508 O\n0.507256 0.979760 0.654702 O\n0.858478 0.341188 0.397621 O\n0.979760 0.507256 0.654702 O\n0.174320 0.174320 0.911521 O\n0.025691 0.488648 0.156831 O\n0.844170 0.844170 0.415025 O\n0.488648 0.025691 0.156831 O\n0.331271 0.331271 0.394914 O\n0.171415 0.671265 0.903759 O\n0.495519 0.495519 0.152425 O\n0.671265 0.171415 0.903759 O\n",
"nsites": 34,
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"formula_full": "Li10 Mn3 Cr2 Ni3 O16",
"formula_reduced": "Li10Mn3Cr2Ni3O16",
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"spacegroup": 8
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{
"id": "mp-1097348",
"created_at": "2022-09-04T14:39:35.634521Z",
"structure_string": "Zr2 Co1 Ru1\n1.0\n-4.397500 6.673823 9.561316\n4.397500 -6.673823 9.561316\n4.397500 6.673823 -9.561316\nZr Co Ru\n2 1 1\ndirect\n0.000000 0.244807 0.244807 Zr\n0.000000 0.755193 0.755193 Zr\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Ru\n",
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"formula_full": "Zr2 Co1 Ru1",
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{
"id": "mp-1039549",
"created_at": "2022-09-04T14:39:34.334528Z",
"structure_string": "Ce2 Mg4\n1.0\n2.920005 -5.057597 0.000000\n2.920005 5.057597 0.000000\n0.000000 0.000000 5.532564\nCe Mg\n2 4\ndirect\n0.666667 0.333333 0.500000 Ce\n0.333333 0.666667 0.500000 Ce\n0.673892 0.000000 0.000000 Mg\n0.326108 0.326108 0.000000 Mg\n0.000000 0.673892 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n",
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"volume": 163.4121176928456,
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"formula_full": "Ce2 Mg4",
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"spacegroup": 189
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{
"id": "mp-1027672",
"created_at": "2022-09-04T14:39:34.339587Z",
"structure_string": "Mo2 W2 Se6 S2\n1.0\n1.643246 -2.846186 0.000000\n1.643246 2.846186 0.000000\n0.000000 0.000000 37.353911\nMo W Se S\n2 2 6 2\ndirect\n0.000000 0.000000 0.093912 Mo\n0.333333 0.666667 0.281801 Mo\n0.000000 0.000000 0.469655 W\n0.333333 0.666667 0.657535 W\n0.000000 0.000000 0.326938 Se\n0.000000 0.000000 0.702959 Se\n0.333333 0.666667 0.048781 Se\n0.333333 0.666667 0.139055 Se\n0.000000 0.000000 0.236671 Se\n0.000000 0.000000 0.612113 Se\n0.333333 0.666667 0.428402 S\n0.333333 0.666667 0.510924 S\n",
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"formula_full": "Mo2 W2 Se6 S2",
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{
"id": "mp-753735",
"created_at": "2022-09-04T14:39:34.340261Z",
"structure_string": "Li5 Mn5 O9 F1\n1.0\n5.221764 0.000000 0.000000\n-1.081565 5.251198 0.000000\n-1.979736 -2.587585 7.188740\nLi Mn O F\n5 5 9 1\ndirect\n0.694686 0.419933 0.908609 Li\n0.110730 0.200705 0.700510 Li\n0.497961 0.975321 0.484044 Li\n0.900351 0.800058 0.307950 Li\n0.300721 0.609371 0.103318 Li\n0.385076 0.797237 0.803196 Mn\n0.796048 0.586455 0.598275 Mn\n0.202921 0.399462 0.398370 Mn\n0.607633 0.192971 0.197732 Mn\n0.003589 0.990699 0.006872 Mn\n0.018709 0.593567 0.835282 O\n0.371023 0.166697 0.949599 O\n0.448924 0.448776 0.649483 O\n0.866829 0.206028 0.433409 O\n0.134174 0.796998 0.570787 O\n0.288884 0.015878 0.255301 O\n0.544550 0.594868 0.367511 O\n0.628489 0.788825 0.028337 O\n0.948782 0.389931 0.163777 O\n0.749918 0.026218 0.737633 F\n",
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"elements": [
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"volume": 197.11896502981736,
"volume_molar": 5.935390769375389,
"formula_full": "Li5 Mn5 O9 F1",
"formula_reduced": "Li5Mn5O9F",
"formula_anonymous": "AB5C5D9",
"energy": -145.60072077,
"energy_per_atom": -7.2800360385000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.61572077,
"band_gap": 0.258,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.0012961,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.349000Z",
"spacegroup": 1
}
]
}