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{
"id": "mp-1040863",
"created_at": "2022-09-04T14:43:36.734868Z",
"structure_string": "La2 Cr2 Bi2 O12\n1.0\n6.690495 0.000000 0.000000\n0.000000 5.853843 0.000000\n0.000000 5.642801 7.470665\nLa Cr Bi O\n2 2 2 12\ndirect\n0.404593 0.727736 0.256839 La\n0.595407 0.727736 0.756839 La\n0.188592 0.019771 0.515340 Cr\n0.811408 0.019771 0.015340 Cr\n0.114881 0.545542 0.011513 Bi\n0.885119 0.545542 0.511513 Bi\n0.846572 0.420184 0.780666 O\n0.031273 0.059532 0.081942 O\n0.152021 0.889022 0.392644 O\n0.595320 0.178142 0.025293 O\n0.605331 0.735825 0.476225 O\n0.252203 0.684485 0.709330 O\n0.153428 0.420184 0.280666 O\n0.968727 0.059532 0.581942 O\n0.847979 0.889022 0.892644 O\n0.404680 0.178142 0.525293 O\n0.394669 0.735825 0.976225 O\n0.747797 0.684485 0.209330 O\n",
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{
"id": "mp-1213724",
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"structure_string": "Cs8 La4 Cl20\n1.0\n8.701094 0.000000 0.000000\n0.000000 9.281001 0.000000\n0.000000 0.000000 14.190241\nCs La Cl\n8 4 20\ndirect\n0.947858 0.006367 0.828297 Cs\n0.052142 0.993633 0.171703 Cs\n0.447858 0.993633 0.671703 Cs\n0.052142 0.506367 0.171703 Cs\n0.552142 0.006367 0.328297 Cs\n0.947858 0.493633 0.828297 Cs\n0.552142 0.493633 0.328297 Cs\n0.447858 0.506367 0.671703 Cs\n0.934263 0.750000 0.502305 La\n0.065737 0.250000 0.497695 La\n0.434263 0.250000 0.997695 La\n0.565737 0.750000 0.002305 La\n0.112193 0.750000 0.667490 Cl\n0.887807 0.250000 0.332510 Cl\n0.612193 0.250000 0.832510 Cl\n0.387807 0.750000 0.167490 Cl\n0.845540 0.038961 0.570119 Cl\n0.154460 0.961039 0.429881 Cl\n0.345540 0.961039 0.929881 Cl\n0.154460 0.538961 0.429881 Cl\n0.654460 0.038961 0.070119 Cl\n0.845540 0.461039 0.570119 Cl\n0.654460 0.461039 0.070119 Cl\n0.345540 0.538961 0.929881 Cl\n0.607207 0.750000 0.511828 Cl\n0.392793 0.250000 0.488172 Cl\n0.107207 0.250000 0.988172 Cl\n0.892793 0.750000 0.011828 Cl\n0.651854 0.750000 0.809896 Cl\n0.348146 0.250000 0.190104 Cl\n0.151854 0.250000 0.690104 Cl\n0.848146 0.750000 0.309896 Cl\n",
"nsites": 32,
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"elements": [
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"density": 3.37333694575328,
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"volume": 1145.9309553349535,
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"formula_full": "Cs8 La4 Cl20",
"formula_reduced": "Cs2LaCl5",
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"spacegroup": 62
},
{
"id": "mp-1235069",
"created_at": "2022-09-04T14:43:36.463785Z",
"structure_string": "Li1 Fe8 O14 F2\n1.0\n-4.746612 4.673586 -2.966962\n4.828591 4.737931 -2.992348\n-0.024748 -4.692956 -2.957921\nLi Fe O F\n1 8 14 2\ndirect\n0.140029 0.642027 0.783117 Li\n0.750179 0.235972 0.495961 Fe\n0.500141 0.993478 0.974209 Fe\n0.248255 0.252910 0.514609 Fe\n0.739729 0.764401 0.474271 Fe\n0.508952 0.476959 0.004767 Fe\n0.975962 0.003303 0.994216 Fe\n0.252565 0.755940 0.473462 Fe\n0.001005 0.482588 0.035261 Fe\n0.980442 0.172362 0.350735 O\n0.912454 0.226660 0.847322 O\n0.582759 0.254208 0.146839 O\n0.326329 0.017098 0.634929 O\n0.522401 0.329258 0.657116 O\n0.764534 0.572739 0.149971 O\n0.716548 0.905910 0.814203 O\n0.240973 0.414777 0.875850 O\n0.486186 0.661320 0.334043 O\n0.654967 0.973241 0.312832 O\n0.171705 0.495922 0.389282 O\n0.395953 0.740908 0.825767 O\n0.080822 0.762486 0.134707 O\n0.001366 0.836531 0.634573 O\n0.849070 0.516392 0.657531 F\n0.261488 0.086683 0.139188 F\n",
"nsites": 25,
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{
"id": "mp-1048447",
"created_at": "2022-09-04T14:43:36.550917Z",
"structure_string": "Ba2 Y1 Mn2 Tl1 O7\n1.0\n3.919240 0.000000 0.000000\n0.000000 3.919240 0.000000\n0.000000 0.000000 13.398181\nBa Y Mn Tl O\n2 1 2 1 7\ndirect\n0.500000 0.500000 0.197751 Ba\n0.500000 0.500000 0.802249 Ba\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.359106 Mn\n0.000000 0.000000 0.640894 Mn\n0.000000 0.000000 0.000000 Tl\n0.000000 0.000000 0.207351 O\n0.000000 0.500000 0.394500 O\n0.500000 0.000000 0.394500 O\n0.500000 0.000000 0.605500 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.605500 O\n0.000000 0.000000 0.792649 O\n",
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"density": 6.372721488902306,
"density_atomic": 0.06316751526638635,
"volume": 205.80198453551893,
"volume_molar": 9.533603996617217,
"formula_full": "Ba2 Y1 Mn2 Tl1 O7",
"formula_reduced": "Ba2YMn2TlO7",
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"updated_at": "2021-11-28T01:36:22.514000Z",
"spacegroup": 123
},
{
"id": "mp-758069",
"created_at": "2022-09-04T14:43:36.611828Z",
"structure_string": "Sr18 Co12 O35\n1.0\n10.294624 6.101718 0.000000\n-10.294624 6.101718 0.000000\n0.000000 2.452565 7.341418\nSr Co O\n18 12 35\ndirect\n0.506474 0.150734 0.837157 Sr\n0.191114 0.811797 0.000556 Sr\n0.811797 0.191114 0.000556 Sr\n0.007236 0.007236 0.005493 Sr\n0.150734 0.506474 0.837157 Sr\n0.006945 0.006945 0.487316 Sr\n0.188595 0.810632 0.498753 Sr\n0.509173 0.148830 0.333909 Sr\n0.810632 0.188595 0.498753 Sr\n0.846641 0.479516 0.663574 Sr\n0.681895 0.681895 0.651846 Sr\n0.479516 0.846641 0.663574 Sr\n0.148830 0.509173 0.333909 Sr\n0.681875 0.681875 0.166296 Sr\n0.314181 0.314181 0.847830 Sr\n0.314508 0.314508 0.337943 Sr\n0.846069 0.480130 0.173230 Sr\n0.480130 0.846069 0.173230 Sr\n0.263054 0.069908 0.666039 Co\n0.597539 0.402956 0.000204 Co\n0.402956 0.597539 0.000204 Co\n0.712338 0.931695 0.839282 Co\n0.931695 0.712338 0.839282 Co\n0.069908 0.263054 0.666039 Co\n0.400598 0.598140 0.499752 Co\n0.598140 0.400598 0.499752 Co\n0.264555 0.067636 0.167626 Co\n0.929224 0.736961 0.332921 Co\n0.067636 0.264555 0.167626 Co\n0.736961 0.929224 0.332921 Co\n0.245289 0.050126 0.928038 O\n0.588064 0.749741 0.915712 O\n0.137821 0.137821 0.681451 O\n0.635289 0.038114 0.832704 O\n0.700238 0.313869 0.997949 O\n0.313869 0.700238 0.997949 O\n0.749741 0.588064 0.915712 O\n0.038114 0.635289 0.832704 O\n0.050126 0.245289 0.928038 O\n0.585859 0.419306 0.766818 O\n0.307894 0.696181 0.497312 O\n0.033569 0.648960 0.328411 O\n0.648960 0.033569 0.328411 O\n0.967403 0.355278 0.666838 O\n0.244041 0.050018 0.424486 O\n0.585718 0.420086 0.230778 O\n0.570520 0.741295 0.422249 O\n0.950298 0.770555 0.596309 O\n0.260815 0.429754 0.577042 O\n0.696181 0.307894 0.497312 O\n0.429754 0.260815 0.577042 O\n0.355278 0.967403 0.666838 O\n0.419306 0.585859 0.766818 O\n0.050018 0.244041 0.424486 O\n0.741295 0.570520 0.422249 O\n0.770555 0.950298 0.596309 O\n0.420086 0.585718 0.230778 O\n0.950663 0.771150 0.043239 O\n0.146430 0.146430 0.176439 O\n0.856971 0.856971 0.321578 O\n0.964894 0.354274 0.172477 O\n0.425396 0.251770 0.081388 O\n0.251770 0.425396 0.081388 O\n0.354274 0.964894 0.172477 O\n0.771150 0.950663 0.043239 O\n",
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"formula_full": "Sr18 Co12 O35",
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"spacegroup": 8
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{
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"structure_string": "V4 O6\n1.0\n-2.471332 3.221676 4.086603\n-5.993390 -0.594730 0.668901\n4.153663 -4.007365 1.846608\nV O\n4 6\ndirect\n0.052240 0.194324 0.805101 V\n0.552239 0.194899 0.805676 V\n0.947761 0.805676 0.194899 V\n0.447761 0.805101 0.194324 V\n0.765810 0.951633 0.486388 O\n0.734190 0.486388 0.951633 O\n0.234190 0.048367 0.513612 O\n0.265810 0.513612 0.048367 O\n0.250000 0.997843 0.997843 O\n0.750000 0.002157 0.002157 O\n",
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{
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"structure_string": "Ce4 Pb2 S8\n1.0\n-4.355581 4.355581 4.365858\n4.355581 -4.355581 4.365858\n4.355581 4.355581 -4.365858\nCe Pb S\n4 2 8\ndirect\n0.875000 0.492736 0.117736 Ce\n0.375000 0.757264 0.882264 Ce\n0.242736 0.125000 0.617736 Ce\n0.507264 0.625000 0.382264 Ce\n0.750000 0.250000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.611911 0.016991 0.747436 S\n0.766991 0.861911 0.247436 S\n0.983009 0.730445 0.594920 S\n0.269555 0.864475 0.252564 S\n0.138089 0.385525 0.905080 S\n0.135525 0.388089 0.405080 S\n0.480445 0.233009 0.094920 S\n0.614475 0.519555 0.752564 S\n",
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{
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{
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"structure_string": "Cs2 K1 Y1 Br6\n1.0\n0.000000 5.969775 5.969775\n5.969775 0.000000 5.969775\n5.969775 5.969775 0.000000\nCs K Y Br\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 K\n0.000000 0.000000 0.000000 Y\n0.765512 0.234488 0.234488 Br\n0.234488 0.234488 0.765512 Br\n0.234488 0.765512 0.765512 Br\n0.234488 0.765512 0.234488 Br\n0.765512 0.234488 0.765512 Br\n0.765512 0.765512 0.234488 Br\n",
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{
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"structure_string": "Rb2 In1 Bi1 F6\n1.0\n0.000000 4.875861 4.875861\n4.875861 0.000000 4.875861\n4.875861 4.875861 0.000000\nRb In Bi F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Bi\n0.766252 0.233748 0.233748 F\n0.233748 0.233748 0.766252 F\n0.233748 0.766252 0.766252 F\n0.233748 0.766252 0.233748 F\n0.766252 0.233748 0.766252 F\n0.766252 0.766252 0.233748 F\n",
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"band_gap": 2.5538,
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"is_magnetic": false,
"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:36:27.250000Z",
"spacegroup": 225
},
{
"id": "mp-1226730",
"created_at": "2022-09-04T14:43:36.305448Z",
"structure_string": "Cd1 H6 N2 Cl2\n1.0\n4.176558 4.315336 0.000000\n-4.176558 4.315336 0.000000\n0.000000 0.142675 4.047499\nCd H N Cl\n1 6 2 2\ndirect\n0.997738 0.002262 0.000000 Cd\n0.602346 0.803049 0.205524 H\n0.196951 0.397654 0.794476 H\n0.638558 0.735942 0.818225 H\n0.405034 0.225372 0.892013 H\n0.264058 0.361442 0.181775 H\n0.774628 0.594966 0.107987 H\n0.248499 0.278989 0.966166 N\n0.721011 0.751501 0.033834 N\n0.226174 0.773826 0.500000 Cl\n0.773003 0.226997 0.500000 Cl\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Cd",
"H",
"N",
"Cl"
],
"chemical_system": "Cd-Cl-H-N",
"density": 2.4740865430468855,
"density_atomic": 0.07539504524826393,
"volume": 145.89818155528317,
"volume_molar": 7.987448963217737,
"formula_full": "Cd1 H6 N2 Cl2",
"formula_reduced": "CdH6(NCl)2",
"formula_anonymous": "AB2C2D6",
"energy": -50.302527780000005,
"energy_per_atom": -4.572957070909092,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.35252778,
"band_gap": 3.5424,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001865,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.235000Z",
"spacegroup": 5
},
{
"id": "mp-1225497",
"created_at": "2022-09-04T14:43:36.339982Z",
"structure_string": "Gd1 Ga6 Fe6\n1.0\n0.000000 5.946162 6.077428\n2.473893 0.000000 6.077428\n2.473893 5.946162 0.000000\nGd Ga Fe\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Gd\n0.000000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.019843 0.350215 0.649785 Ga\n0.980157 0.649785 0.350215 Ga\n0.649785 0.980157 0.019843 Ga\n0.350215 0.019843 0.980157 Ga\n0.495847 0.284610 0.715390 Fe\n0.504153 0.715390 0.284610 Fe\n0.715390 0.504153 0.495847 Fe\n0.284610 0.495847 0.504153 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Gd",
"Ga",
"Fe"
],
"chemical_system": "Fe-Ga-Gd",
"density": 8.457401290258941,
"density_atomic": 0.07270694307495199,
"volume": 178.79998044476423,
"volume_molar": 8.28275884710475,
"formula_full": "Gd1 Ga6 Fe6",
"formula_reduced": "Gd(GaFe)6",
"formula_anonymous": "AB6C6",
"energy": -84.79790451,
"energy_per_atom": -6.522915731538461,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.79790451,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.7308678,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.894000Z",
"spacegroup": 69
}
]
}