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{
"id": "mp-1177761",
"created_at": "2022-09-04T14:40:18.256668Z",
"structure_string": "Li3 Fe2 Co2 O8\n1.0\n2.974886 5.086251 0.000000\n-2.974886 5.086251 0.000000\n0.000000 3.372334 4.807545\nLi Fe Co O\n3 2 2 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.784765 0.223214 0.757236 O\n0.229271 0.229271 0.761966 O\n0.776786 0.215235 0.242764 O\n0.245485 0.245485 0.268435 O\n0.754515 0.754515 0.731565 O\n0.223214 0.784765 0.757236 O\n0.770729 0.770729 0.238034 O\n0.215235 0.776786 0.242764 O\n",
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{
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"structure_string": "Rb2 Cr2 Co2 F12\n1.0\n-3.680379 3.700737 5.250372\n3.680379 -3.700737 5.250372\n3.680379 3.700737 -5.250372\nRb Cr Co F\n2 2 2 12\ndirect\n0.871352 0.121352 0.750000 Rb\n0.128648 0.878648 0.250000 Rb\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.815485 0.565485 0.250000 F\n0.422630 0.172630 0.250000 F\n0.832173 0.185153 0.263405 F\n0.421749 0.568769 0.236595 F\n0.832173 0.568769 0.647020 F\n0.421749 0.185153 0.852980 F\n0.184515 0.434515 0.750000 F\n0.577370 0.827370 0.750000 F\n0.167827 0.814847 0.736595 F\n0.578251 0.431231 0.763405 F\n0.167827 0.431231 0.352980 F\n0.578251 0.814847 0.147020 F\n",
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"spacegroup": 74
},
{
"id": "mp-756080",
"created_at": "2022-09-04T14:40:18.253271Z",
"structure_string": "Li1 Mn2 Fe3 O8\n1.0\n-3.016606 3.030980 4.214041\n3.016606 -3.030980 4.214041\n3.016606 3.030980 -4.214041\nLi Mn Fe O\n1 2 3 8\ndirect\n0.367682 0.867682 0.500000 Li\n0.255742 0.502135 0.753607 Mn\n0.748528 0.502135 0.246393 Mn\n0.748570 0.996018 0.247448 Fe\n0.748570 0.501121 0.752552 Fe\n0.129216 0.129216 0.000000 Fe\n0.508642 0.283342 0.774700 O\n0.508642 0.733942 0.225300 O\n0.502694 0.731029 0.771664 O\n0.959365 0.731029 0.228336 O\n0.541281 0.269287 0.271994 O\n0.997293 0.269287 0.728006 O\n0.991888 0.266947 0.275059 O\n0.991888 0.716830 0.724941 O\n",
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"formula_full": "Li1 Mn2 Fe3 O8",
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"spacegroup": 44
},
{
"id": "mp-1181977",
"created_at": "2022-09-04T14:40:18.251275Z",
"structure_string": "Ca4 Ti8 O24\n1.0\n8.979032 0.000000 0.000000\n0.000000 5.225249 0.000000\n0.000000 0.017485 10.030469\nCa Ti O\n4 8 24\ndirect\n0.996211 0.507193 0.249614 Ca\n0.496211 0.992807 0.750386 Ca\n0.003789 0.492807 0.750386 Ca\n0.503789 0.007193 0.249614 Ca\n0.661873 0.507790 0.490498 Ti\n0.161873 0.992210 0.509502 Ti\n0.338127 0.492210 0.509502 Ti\n0.838127 0.007790 0.490498 Ti\n0.677331 0.500766 0.988440 Ti\n0.177331 0.999234 0.011560 Ti\n0.322669 0.499234 0.011560 Ti\n0.822669 0.000766 0.988440 Ti\n0.999429 0.870188 0.391479 O\n0.499429 0.629812 0.608521 O\n0.000571 0.129812 0.608521 O\n0.500571 0.370188 0.391479 O\n0.496134 0.358569 0.896501 O\n0.996134 0.141431 0.103499 O\n0.503866 0.641431 0.103499 O\n0.003866 0.858569 0.896501 O\n0.318286 0.188227 0.114603 O\n0.818286 0.311773 0.885397 O\n0.681714 0.811773 0.885397 O\n0.181714 0.688227 0.114603 O\n0.823094 0.675930 0.603687 O\n0.323094 0.824070 0.396313 O\n0.176906 0.324070 0.396313 O\n0.676906 0.175930 0.603687 O\n0.820115 0.330924 0.398093 O\n0.320115 0.169076 0.601907 O\n0.179885 0.669076 0.601907 O\n0.679885 0.830924 0.398093 O\n0.324806 0.813503 0.903630 O\n0.824806 0.686497 0.096370 O\n0.675194 0.186497 0.096370 O\n0.175194 0.313503 0.903630 O\n",
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"volume": 470.6063145200212,
"volume_molar": 7.872381857178888,
"formula_full": "Ca4 Ti8 O24",
"formula_reduced": "CaTi2O6",
"formula_anonymous": "AB2C6",
"energy": -295.45165934,
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"updated_at": "2021-11-28T01:34:51.069000Z",
"spacegroup": 14
},
{
"id": "mp-675846",
"created_at": "2022-09-04T14:40:18.248596Z",
"structure_string": "Ca5 Th1 F14\n1.0\n3.895134 0.000000 0.000000\n-1.915362 3.482891 0.000000\n-0.110440 -0.258337 19.778710\nCa Th F\n5 1 14\ndirect\n0.035170 0.018294 0.994814 Ca\n0.038828 0.998680 0.514801 Ca\n0.386940 0.642241 0.831079 Ca\n0.714035 0.318137 0.673055 Ca\n0.707516 0.401481 0.155701 Ca\n0.367662 0.701505 0.334396 Th\n0.048813 0.980552 0.871189 F\n0.717346 0.308294 0.791784 F\n0.362996 0.661671 0.470667 F\n0.381823 0.651717 0.713114 F\n0.047386 0.984640 0.634842 F\n0.717912 0.420805 0.267951 F\n0.708219 0.332438 0.555091 F\n0.683511 0.327436 0.382052 F\n0.037514 0.056400 0.117595 F\n0.011032 0.974534 0.401565 F\n0.045997 0.071527 0.287819 F\n0.374031 0.734741 0.204053 F\n0.368045 0.690750 0.034595 F\n0.698555 0.350826 0.957170 F\n",
"nsites": 20,
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"elements": [
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"density": 4.322118073632017,
"density_atomic": 0.07453662892745291,
"volume": 268.32445051232673,
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"formula_full": "Ca5 Th1 F14",
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{
"id": "mp-645690",
"created_at": "2022-09-04T14:40:18.247100Z",
"structure_string": "Eu4 Dy8 Se16\n1.0\n4.141350 0.000000 0.000000\n0.000000 12.527249 0.000000\n0.000000 0.000000 14.957657\nEu Dy Se\n4 8 16\ndirect\n0.250000 0.758206 0.335852 Eu\n0.750000 0.741794 0.835852 Eu\n0.250000 0.258206 0.164148 Eu\n0.750000 0.241794 0.664148 Eu\n0.250000 0.418471 0.901271 Dy\n0.750000 0.066692 0.889828 Dy\n0.750000 0.581529 0.098729 Dy\n0.750000 0.081529 0.401271 Dy\n0.250000 0.433308 0.389828 Dy\n0.250000 0.918471 0.598729 Dy\n0.750000 0.566692 0.610172 Dy\n0.250000 0.933308 0.110172 Dy\n0.250000 0.207475 0.823823 Se\n0.250000 0.523777 0.215954 Se\n0.250000 0.023777 0.284046 Se\n0.250000 0.132792 0.529739 Se\n0.750000 0.976223 0.715954 Se\n0.750000 0.792525 0.176177 Se\n0.750000 0.089287 0.079187 Se\n0.750000 0.867208 0.470261 Se\n0.750000 0.589287 0.420813 Se\n0.250000 0.410713 0.579187 Se\n0.250000 0.910713 0.920813 Se\n0.750000 0.367208 0.029739 Se\n0.250000 0.632792 0.970261 Se\n0.750000 0.292525 0.323823 Se\n0.750000 0.476223 0.784046 Se\n0.250000 0.707475 0.676177 Se\n",
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"formula_full": "Eu4 Dy8 Se16",
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{
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"structure_string": "Mn2 In4 O8\n1.0\n0.000000 4.588591 4.588591\n4.588591 0.000000 4.588591\n4.588591 4.588591 0.000000\nMn In O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Mn\n0.625000 0.125000 0.625000 In\n0.625000 0.625000 0.125000 In\n0.125000 0.625000 0.625000 In\n0.625000 0.625000 0.625000 In\n0.383763 0.848712 0.383763 O\n0.866237 0.866237 0.866237 O\n0.848712 0.383763 0.383763 O\n0.383763 0.383763 0.848712 O\n0.866237 0.866237 0.401288 O\n0.401288 0.866237 0.866237 O\n0.383763 0.383763 0.383763 O\n0.866237 0.401288 0.866237 O\n",
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"formula_full": "Mn2 In4 O8",
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{
"id": "mp-861964",
"created_at": "2022-09-04T14:40:18.244938Z",
"structure_string": "Li1 Lu2 Ir1\n1.0\n0.000000 3.401224 3.401224\n3.401224 0.000000 3.401224\n3.401224 3.401224 0.000000\nLi Lu Ir\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.500000 0.500000 0.500000 Ir\n",
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"formula_full": "Li1 Lu2 Ir1",
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{
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"structure_string": "Li2 Mg1 Tl1\n1.0\n0.000000 3.390590 3.390590\n3.390590 0.000000 3.390590\n3.390590 3.390590 0.000000\nLi Mg Tl\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Tl\n",
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"volume": 77.95712711476476,
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"formula_full": "Li2 Mg1 Tl1",
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"updated_at": "2021-11-28T01:34:53.136000Z",
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{
"id": "mp-1112657",
"created_at": "2022-09-04T14:40:18.227243Z",
"structure_string": "Cs2 Na1 Gd1 Cl6\n1.0\n0.000000 5.484880 5.484880\n5.484880 0.000000 5.484880\n5.484880 5.484880 0.000000\nCs Na Gd Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Gd\n0.756168 0.243832 0.243832 Cl\n0.243832 0.243832 0.756168 Cl\n0.243832 0.756168 0.756168 Cl\n0.243832 0.756168 0.243832 Cl\n0.756168 0.243832 0.756168 Cl\n0.756168 0.756168 0.243832 Cl\n",
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"formula_anonymous": "ABC2D6",
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{
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"structure_string": "Cs4 Sr2 P4 O14\n1.0\n3.067377 5.344764 0.000000\n-3.067377 5.344764 0.000000\n0.000000 3.754066 13.243449\nCs Sr P O\n4 2 4 14\ndirect\n0.370491 0.912895 0.835743 Cs\n0.087105 0.629509 0.664257 Cs\n0.629509 0.087105 0.164257 Cs\n0.912895 0.370491 0.335743 Cs\n0.000000 0.500000 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.697996 0.230284 0.867110 P\n0.769716 0.302004 0.632890 P\n0.302004 0.769716 0.132890 P\n0.230284 0.697996 0.367110 P\n0.825875 0.174125 0.750000 O\n0.174125 0.825875 0.250000 O\n0.408044 0.377090 0.870955 O\n0.622910 0.591956 0.629045 O\n0.591956 0.622910 0.129045 O\n0.377090 0.408044 0.370955 O\n0.798071 0.960541 0.924776 O\n0.039459 0.201929 0.575224 O\n0.201929 0.039459 0.075224 O\n0.960541 0.798071 0.424776 O\n0.383710 0.808166 0.390999 O\n0.191834 0.616290 0.109001 O\n0.616290 0.191834 0.609001 O\n0.808166 0.383710 0.890999 O\n",
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"volume_molar": 10.895983830927221,
"formula_full": "Cs4 Sr2 P4 O14",
"formula_reduced": "Cs2SrP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -167.61060605,
"energy_per_atom": -6.983775252083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.99260605,
"band_gap": 4.8535,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.166000Z",
"spacegroup": 15
},
{
"id": "mp-504900",
"created_at": "2022-09-04T14:40:18.219056Z",
"structure_string": "Eu2 Sb4 Pd4\n1.0\n4.667523 0.000000 0.000000\n0.000000 4.667523 0.000000\n0.000000 0.000000 10.722662\nEu Sb Pd\n2 4 4\ndirect\n0.500000 0.000000 0.240732 Eu\n0.000000 0.500000 0.759268 Eu\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.500000 0.000000 0.873389 Sb\n0.000000 0.500000 0.126611 Sb\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.000000 Pd\n0.500000 0.000000 0.629353 Pd\n0.000000 0.500000 0.370647 Pd\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Eu",
"Sb",
"Pd"
],
"chemical_system": "Eu-Pd-Sb",
"density": 8.648454288069022,
"density_atomic": 0.042807951927900045,
"volume": 233.6014583655545,
"volume_molar": 14.067808640186486,
"formula_full": "Eu2 Sb4 Pd4",
"formula_reduced": "Eu(SbPd)2",
"formula_anonymous": "AB2C2",
"energy": -66.4299989,
"energy_per_atom": -6.6429998900000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.6619989,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.8355483,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.523000Z",
"spacegroup": 129
}
]
}