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{
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{
"id": "mp-1245514",
"created_at": "2022-09-04T14:39:17.142243Z",
"structure_string": "Sb2 C3 N6\n1.0\n7.669131 -0.054710 0.056391\n0.997016 3.727016 0.000000\n0.578901 -0.154862 5.213161\nSb C N\n2 3 6\ndirect\n0.265645 0.867177 0.917619 Sb\n0.734355 0.132823 0.082381 Sb\n0.654035 0.672982 0.578285 C\n0.345965 0.327018 0.421715 C\n0.000000 0.000000 0.500000 C\n0.308106 0.345947 0.658051 N\n0.691894 0.654053 0.341949 N\n0.389353 0.305323 0.187209 N\n0.610647 0.694677 0.812791 N\n0.002199 0.998900 0.264081 N\n0.997801 0.001099 0.735919 N\n",
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{
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"created_at": "2022-09-04T14:39:17.146729Z",
"structure_string": "Na2 Bi2 O6\n1.0\n5.680190 -2.841120 0.000000\n5.680190 2.841120 0.000000\n4.259117 0.000000 4.711310\nNa Bi O\n2 2 6\ndirect\n0.137985 0.137985 0.137985 Na\n0.862015 0.862015 0.862015 Na\n0.342651 0.342651 0.342651 Bi\n0.657349 0.657349 0.657349 Bi\n0.704232 0.057607 0.461919 O\n0.461919 0.704232 0.057607 O\n0.057607 0.461919 0.704232 O\n0.295768 0.942393 0.538081 O\n0.942393 0.538081 0.295768 O\n0.538081 0.295768 0.942393 O\n",
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"formula_full": "Na2 Bi2 O6",
"formula_reduced": "NaBiO3",
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},
{
"id": "mp-1133299",
"created_at": "2022-09-04T14:39:17.148996Z",
"structure_string": "Ca2 V2 Si4 O12\n1.0\n5.203486 -0.014794 1.056770\n1.232050 6.657686 0.622282\n-0.041338 0.016016 6.799120\nCa V Si O\n2 2 4 12\ndirect\n0.750002 0.297660 0.702340 Ca\n0.250000 0.702346 0.297650 Ca\n0.749978 0.910319 0.089695 V\n0.250007 0.089618 0.910386 V\n0.264196 0.196555 0.381825 Si\n0.235808 0.618176 0.803447 Si\n0.764198 0.381828 0.196536 Si\n0.735803 0.803462 0.618172 Si\n0.502764 0.331187 0.368087 O\n0.997239 0.631912 0.668811 O\n0.497234 0.668823 0.631897 O\n0.002771 0.368105 0.331173 O\n0.173658 0.119676 0.609780 O\n0.326345 0.390219 0.880325 O\n0.826346 0.880330 0.390211 O\n0.673655 0.609786 0.119666 O\n0.846557 0.213802 0.029927 O\n0.653445 0.970074 0.786195 O\n0.346561 0.029931 0.213809 O\n0.153428 0.786193 0.970067 O\n",
"nsites": 20,
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"elements": [
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"density_atomic": 0.0847718948712243,
"volume": 235.92724959589137,
"volume_molar": 7.103935530930555,
"formula_full": "Ca2 V2 Si4 O12",
"formula_reduced": "CaV(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -166.02158986,
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"updated_at": "2021-11-28T01:34:23.905000Z",
"spacegroup": 15
},
{
"id": "mp-1221819",
"created_at": "2022-09-04T14:39:17.150627Z",
"structure_string": "Mn2 Sn1 Sb1 Pd4\n1.0\n7.548612 -2.282376 0.000000\n7.548612 2.282376 0.000000\n6.858520 0.000000 3.892492\nMn Sn Sb Pd\n2 1 1 4\ndirect\n0.249484 0.249484 0.249484 Mn\n0.750516 0.750516 0.750516 Mn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sb\n0.624674 0.624674 0.624674 Pd\n0.125050 0.125050 0.125050 Pd\n0.874950 0.874950 0.874950 Pd\n0.375326 0.375326 0.375326 Pd\n",
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"volume": 134.12570550120813,
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"formula_full": "Mn2 Sn1 Sb1 Pd4",
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"formula_anonymous": "ABC2D4",
"energy": -50.11417331,
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"updated_at": "2021-11-28T01:34:41.545000Z",
"spacegroup": 166
},
{
"id": "mp-31110",
"created_at": "2022-09-04T14:39:17.158998Z",
"structure_string": "Sm6 Ga2 O12\n1.0\n4.573705 -5.733235 0.000000\n4.573705 5.733235 0.000000\n0.000000 0.000000 5.567923\nSm Ga O\n6 2 12\ndirect\n0.397220 0.602780 0.922985 Sm\n0.602780 0.397220 0.422985 Sm\n0.299029 0.087456 0.968562 Sm\n0.700971 0.912544 0.468562 Sm\n0.912544 0.700971 0.968562 Sm\n0.087456 0.299029 0.468562 Sm\n0.193028 0.806972 0.501182 Ga\n0.806972 0.193028 0.001182 Ga\n0.215100 0.784900 0.169902 O\n0.784900 0.215100 0.669902 O\n0.041145 0.958855 0.635243 O\n0.958855 0.041145 0.135243 O\n0.354668 0.325789 0.697541 O\n0.645332 0.674211 0.197541 O\n0.674211 0.645332 0.697541 O\n0.325789 0.354668 0.197541 O\n0.893127 0.418126 0.173436 O\n0.106873 0.581874 0.673436 O\n0.581874 0.106873 0.173436 O\n0.418126 0.893127 0.673436 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ga-O-Sm",
"density": 7.015068664526559,
"density_atomic": 0.0684918483277438,
"volume": 292.00555231473663,
"volume_molar": 8.79249269370444,
"formula_full": "Sm6 Ga2 O12",
"formula_reduced": "Sm3GaO6",
"formula_anonymous": "AB3C6",
"energy": -163.8063525,
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"spacegroup": 36
},
{
"id": "mp-730208",
"created_at": "2022-09-04T14:39:17.159588Z",
"structure_string": "Rb2 Pd1\n1.0\n2.896128 4.969618 0.000000\n-2.896128 4.969618 0.000000\n0.000000 3.250255 4.883198\nRb Pd\n2 1\ndirect\n0.249424 0.249424 0.255405 Rb\n0.750576 0.750576 0.744595 Rb\n0.000000 0.000000 0.000000 Pd\n",
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"density": 3.276505846501684,
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"volume": 140.56431781802596,
"volume_molar": 28.216603591117615,
"formula_full": "Rb2 Pd1",
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"formula_anonymous": "AB2",
"energy": -6.836485640000001,
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"spacegroup": 166
},
{
"id": "mp-560882",
"created_at": "2022-09-04T14:39:17.164115Z",
"structure_string": "Se4 O8\n1.0\n4.662733 0.000000 0.000000\n0.000000 5.216335 0.000000\n0.000000 0.000000 7.935918\nSe O\n4 8\ndirect\n0.747298 0.500000 0.995665 Se\n0.884617 0.000000 0.371798 Se\n0.252702 0.500000 0.495665 Se\n0.115383 0.000000 0.871798 Se\n0.240976 0.000000 0.677429 O\n0.155406 0.251072 0.341097 O\n0.844594 0.251072 0.841097 O\n0.600898 0.500000 0.462713 O\n0.399102 0.500000 0.962713 O\n0.155406 0.748928 0.341097 O\n0.759024 0.000000 0.177429 O\n0.844594 0.748928 0.841097 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "O-Se",
"density": 3.818278889972912,
"density_atomic": 0.062169597033222425,
"volume": 193.0203921635103,
"volume_molar": 9.686633092992166,
"formula_full": "Se4 O8",
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"energy": -67.2948021,
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"spacegroup": 26
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{
"id": "mp-1105695",
"created_at": "2022-09-04T14:39:17.173624Z",
"structure_string": "Er6 Sb8 Au6\n1.0\n-4.954434 4.954434 4.954434\n4.954434 -4.954434 4.954434\n4.954434 4.954434 -4.954434\nEr Sb Au\n6 8 6\ndirect\n0.875000 0.250000 0.125000 Er\n0.625000 0.750000 0.375000 Er\n0.250000 0.125000 0.875000 Er\n0.750000 0.375000 0.625000 Er\n0.125000 0.875000 0.250000 Er\n0.375000 0.625000 0.750000 Er\n0.675540 0.500000 0.000000 Sb\n0.500000 0.000000 0.675540 Sb\n0.000000 0.675540 0.500000 Sb\n0.824460 0.824460 0.824460 Sb\n0.500000 0.000000 0.175540 Sb\n0.175540 0.500000 0.000000 Sb\n0.000000 0.175540 0.500000 Sb\n0.324460 0.324460 0.324460 Sb\n0.375000 0.250000 0.625000 Au\n0.125000 0.750000 0.875000 Au\n0.250000 0.625000 0.375000 Au\n0.750000 0.875000 0.125000 Au\n0.625000 0.375000 0.250000 Au\n0.875000 0.125000 0.750000 Au\n",
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"formula_full": "Er6 Sb8 Au6",
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{
"id": "mp-1235363",
"created_at": "2022-09-04T14:39:17.176417Z",
"structure_string": "Li1 Al4 Zn2 O8\n1.0\n6.037622 -0.108530 0.210140\n2.924822 5.065939 0.000000\n3.159060 1.553409 4.910814\nLi Al Zn O\n1 4 2 8\ndirect\n0.124985 0.625015 0.124985 Li\n0.161190 0.088810 0.161190 Al\n0.516303 0.490240 0.516303 Al\n0.516303 0.977154 0.516303 Al\n0.853500 0.896500 0.853500 Al\n0.030198 0.439480 0.590842 Zn\n0.590842 0.439480 0.030198 Zn\n0.281938 0.226116 0.281938 O\n0.300703 0.215857 0.767584 O\n0.281938 0.710010 0.281938 O\n0.767584 0.215857 0.300703 O\n0.251391 0.758129 0.732351 O\n0.732888 0.265553 0.732888 O\n0.732351 0.758129 0.251391 O\n0.732888 0.768670 0.732888 O\n",
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"volume": 149.3538668926547,
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"formula_full": "Li1 Al4 Zn2 O8",
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"energy": -97.10213944,
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{
"id": "mp-1221541",
"created_at": "2022-09-04T14:39:17.181985Z",
"structure_string": "Mo1 N3 O3 F3\n1.0\n-4.919083 0.000000 -3.317105\n4.919083 -4.785403 0.000000\n-4.919083 -4.785403 0.000000\nMo N O F\n1 3 3 3\ndirect\n0.000000 0.010003 0.989997 Mo\n0.000000 0.468131 0.531869 N\n0.500000 0.246922 0.253078 N\n0.500000 0.746922 0.753078 N\n0.000000 0.185171 0.814829 O\n0.674708 0.363910 0.636090 O\n0.325292 0.689203 0.310797 O\n0.000000 0.786292 0.806755 F\n0.000000 0.193245 0.213708 F\n0.000000 0.810201 0.189799 F\n",
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"volume": 156.16794037136322,
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"formula_full": "Mo1 N3 O3 F3",
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"energy": -57.50034845,
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{
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"created_at": "2022-09-04T14:39:17.190538Z",
"structure_string": "Ni2 As4 O12\n1.0\n-2.422768 4.196358 0.000000\n0.000000 0.000000 9.041080\n4.845536 0.000000 0.000000\nNi As O\n2 4 12\ndirect\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.666667 0.250000 0.333333 As\n0.666667 0.750000 0.333333 As\n0.333333 0.250000 0.666667 As\n0.333333 0.750000 0.666667 As\n0.362097 0.363660 0.362097 O\n0.362097 0.863660 0.362097 O\n0.000000 0.363660 0.637903 O\n0.000000 0.863660 0.637903 O\n0.637903 0.363660 0.000000 O\n0.637903 0.863660 0.000000 O\n0.000000 0.136340 0.362097 O\n0.000000 0.636340 0.362097 O\n0.362097 0.136340 0.000000 O\n0.362097 0.636340 0.000000 O\n0.637903 0.136340 0.637903 O\n0.637903 0.636340 0.637903 O\n",
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{
"id": "mp-18685",
"created_at": "2022-09-04T14:39:17.202629Z",
"structure_string": "Sr3 Cu6 Ge3 S12\n1.0\n3.091139 -5.354009 0.000000\n3.091139 5.354009 0.000000\n0.000000 0.000000 15.304181\nSr Cu Ge S\n3 6 3 12\ndirect\n0.445806 0.445806 0.000000 Sr\n0.000000 0.554194 0.333333 Sr\n0.554194 0.000000 0.666667 Sr\n0.347753 0.425010 0.755350 Cu\n0.922743 0.574990 0.577983 Cu\n0.425010 0.347753 0.244650 Cu\n0.077257 0.652247 0.088683 Cu\n0.574990 0.922743 0.422017 Cu\n0.652247 0.077257 0.911317 Cu\n0.712860 0.000000 0.166667 Ge\n0.000000 0.712860 0.833333 Ge\n0.287140 0.287140 0.500000 Ge\n0.765356 0.662919 0.168342 S\n0.897563 0.234644 0.501675 S\n0.337081 0.102437 0.835009 S\n0.102437 0.337081 0.164991 S\n0.234644 0.897563 0.498325 S\n0.662919 0.765356 0.831658 S\n0.961929 0.470221 0.948438 S\n0.508292 0.038071 0.281771 S\n0.038071 0.508292 0.718229 S\n0.470221 0.961929 0.051562 S\n0.491708 0.529779 0.384895 S\n0.529779 0.491708 0.615105 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"Cu",
"Ge",
"S"
],
"chemical_system": "Cu-Ge-S-Sr",
"density": 4.087151255682293,
"density_atomic": 0.04737765065038619,
"volume": 506.56796338643204,
"volume_molar": 12.710931583415084,
"formula_full": "Sr3 Cu6 Ge3 S12",
"formula_reduced": "SrCu2GeS4",
"formula_anonymous": "ABC2D4",
"energy": -118.22271815000002,
"energy_per_atom": -4.925946589583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.18671815000002,
"band_gap": 1.0462999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017359,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.674000Z",
"spacegroup": 154
}
]
}