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{
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"results": [
{
"id": "mp-1215916",
"created_at": "2022-09-04T14:46:13.825359Z",
"structure_string": "Zn2 Bi6 Ru8 O27\n1.0\n-5.149789 -5.144827 -0.029901\n-0.059746 0.000000 -10.318086\n5.149789 -5.144827 0.029901\nZn Bi Ru O\n2 6 8 27\ndirect\n0.809844 0.248509 0.753891 Zn\n0.003891 0.001491 0.559844 Zn\n0.241527 0.761757 0.250682 Bi\n0.761553 0.244008 0.262822 Bi\n0.243177 0.755366 0.746501 Bi\n0.500682 0.488243 0.991527 Bi\n0.996501 0.494634 0.993177 Bi\n0.512822 0.005992 0.511553 Bi\n0.250216 0.249682 0.249389 Ru\n0.747576 0.749771 0.747998 Ru\n0.748405 0.750077 0.250705 Ru\n0.253433 0.252216 0.745430 Ru\n0.499389 0.000318 0.000216 Ru\n0.997998 0.500229 0.497576 Ru\n0.995430 0.997784 0.003433 Ru\n0.500705 0.499923 0.498405 Ru\n0.249278 0.914688 0.997550 O\n0.750268 0.413324 0.496610 O\n0.247550 0.335312 0.999278 O\n0.746610 0.836676 0.500268 O\n0.554930 0.625000 0.304930 O\n0.033791 0.125000 0.783791 O\n0.953273 0.625000 0.703273 O\n0.446835 0.125000 0.196835 O\n0.552561 0.623363 0.700204 O\n0.043989 0.132444 0.189626 O\n0.950204 0.626637 0.302561 O\n0.439626 0.117556 0.793989 O\n0.746829 0.060808 0.010548 O\n0.248485 0.570835 0.496790 O\n0.746790 0.679165 0.998485 O\n0.260548 0.189192 0.496829 O\n0.444315 0.381803 0.709728 O\n0.959728 0.868197 0.194316 O\n0.034936 0.373841 0.288988 O\n0.538988 0.876159 0.784936 O\n0.459233 0.373997 0.288147 O\n0.959372 0.874328 0.789903 O\n0.039903 0.375672 0.709372 O\n0.538147 0.876003 0.209233 O\n0.751685 0.341635 0.990595 O\n0.240595 0.908365 0.501685 O\n0.248381 0.625000 0.998381 O\n",
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"elements": [
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"Bi",
"Ru",
"O"
],
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"density_atomic": 0.07864909091153505,
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"volume_molar": 7.65697440390473,
"formula_full": "Zn2 Bi6 Ru8 O27",
"formula_reduced": "Zn2Bi6Ru8O27",
"formula_anonymous": "A2B6C8D27",
"energy": -298.61813793,
"energy_per_atom": -6.944607858837209,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.813000Z",
"spacegroup": 5
},
{
"id": "mp-1094485",
"created_at": "2022-09-04T14:46:13.826462Z",
"structure_string": "Mg1 Zn5\n1.0\n1.432634 5.266112 0.000000\n-1.432634 5.266112 0.000000\n0.000000 1.729234 6.347907\nMg Zn\n1 5\ndirect\n0.612679 0.612679 0.274267 Mg\n0.997649 0.997649 0.994901 Zn\n0.335522 0.335522 0.336424 Zn\n0.940864 0.940864 0.619055 Zn\n0.666595 0.666595 0.668564 Zn\n0.280024 0.280024 0.940123 Zn\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Zn"
],
"chemical_system": "Mg-Zn",
"density": 6.091204199119078,
"density_atomic": 0.06264196231280722,
"volume": 95.78244005254115,
"volume_molar": 9.613588938877744,
"formula_full": "Mg1 Zn5",
"formula_reduced": "MgZn5",
"formula_anonymous": "AB5",
"energy": -7.88738437,
"energy_per_atom": -1.3145640616666667,
"energy_above_hull": null,
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"energy_uncorrected": -7.88738437,
"band_gap": 0.0,
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"total_magnetization": 0.0057817,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.703000Z",
"spacegroup": 8
},
{
"id": "mp-1111735",
"created_at": "2022-09-04T14:46:13.835861Z",
"structure_string": "Rb2 Ag1 As1 Br6\n1.0\n0.000000 5.511100 5.511100\n5.511100 0.000000 5.511100\n5.511100 5.511100 0.000000\nRb Ag As Br\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 Ag\n0.000000 0.000000 0.000000 As\n0.756847 0.243153 0.243153 Br\n0.243153 0.243153 0.756847 Br\n0.243153 0.756847 0.756847 Br\n0.243153 0.756847 0.243153 Br\n0.756847 0.243153 0.756847 Br\n0.756847 0.756847 0.243153 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Ag",
"As",
"Br"
],
"chemical_system": "Ag-As-Br-Rb",
"density": 4.132635607443658,
"density_atomic": 0.02987136922431239,
"volume": 334.768718665262,
"volume_molar": 20.16024345847047,
"formula_full": "Rb2 Ag1 As1 Br6",
"formula_reduced": "Rb2AgAsBr6",
"formula_anonymous": "ABC2D6",
"energy": -32.19184063,
"energy_per_atom": -3.219184063,
"energy_above_hull": null,
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"energy_uncorrected": -28.98784063,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.438000Z",
"spacegroup": 225
},
{
"id": "mp-1523017",
"created_at": "2022-09-04T14:46:13.952981Z",
"structure_string": "Eu1 Mg1 Bi1 Sb1 O6\n1.0\n0.000000 -4.017287 -4.017287\n4.017287 -0.000000 -4.017287\n4.017287 -4.017287 0.000000\nEu Mg Bi Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Eu\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Bi\n0.500000 0.500000 0.500000 Sb\n0.746991 0.253009 0.253009 O\n0.253009 0.746991 0.746991 O\n0.746991 0.253009 0.746991 O\n0.253009 0.746991 0.253009 O\n0.746991 0.746991 0.253009 O\n0.253009 0.253009 0.746991 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Eu",
"Mg",
"Bi",
"Sb",
"O"
],
"chemical_system": "Bi-Eu-Mg-O-Sb",
"density": 7.722217206595503,
"density_atomic": 0.0771207822768587,
"volume": 129.66673450096286,
"volume_molar": 7.808713270543467,
"formula_full": "Eu1 Mg1 Bi1 Sb1 O6",
"formula_reduced": "EuMgBiSbO6",
"formula_anonymous": "ABCDE6",
"energy": -72.7583427,
"energy_per_atom": -7.27583427,
"energy_above_hull": null,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.826000Z",
"spacegroup": 216
},
{
"id": "mp-21524",
"created_at": "2022-09-04T14:46:13.770626Z",
"structure_string": "Sr12 Ni12 N12\n1.0\n5.223434 0.000000 0.000000\n0.000000 9.130718 0.000000\n0.000000 0.000000 13.286230\nSr Ni N\n12 12 12\ndirect\n0.493132 0.490686 0.750000 Sr\n0.993132 0.009314 0.250000 Sr\n0.006868 0.990686 0.750000 Sr\n0.506868 0.509314 0.250000 Sr\n0.977756 0.332749 0.412831 Sr\n0.477756 0.167251 0.587169 Sr\n0.522244 0.832749 0.087169 Sr\n0.022244 0.667251 0.912831 Sr\n0.022244 0.667251 0.587169 Sr\n0.522244 0.832749 0.412831 Sr\n0.477756 0.167251 0.912831 Sr\n0.977756 0.332749 0.087169 Sr\n0.463283 0.160892 0.160766 Ni\n0.963283 0.339108 0.839234 Ni\n0.036717 0.660892 0.339234 Ni\n0.536717 0.839108 0.660766 Ni\n0.536717 0.839108 0.839234 Ni\n0.036717 0.660892 0.160766 Ni\n0.963283 0.339108 0.660766 Ni\n0.463283 0.160892 0.339234 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.500000 Ni\n0.308094 0.757223 0.750000 N\n0.808094 0.742777 0.250000 N\n0.191906 0.257223 0.750000 N\n0.691906 0.242777 0.250000 N\n0.235261 0.080467 0.422639 N\n0.735261 0.419533 0.577361 N\n0.264739 0.580467 0.077361 N\n0.764739 0.919533 0.922639 N\n0.764739 0.919533 0.577361 N\n0.264739 0.580467 0.422639 N\n0.735261 0.419533 0.922639 N\n0.235261 0.080467 0.077361 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sr",
"Ni",
"N"
],
"chemical_system": "N-Ni-Sr",
"density": 5.041450539298396,
"density_atomic": 0.05681194957973092,
"volume": 633.6695055584555,
"volume_molar": 10.60013043831284,
"formula_full": "Sr12 Ni12 N12",
"formula_reduced": "SrNiN",
"formula_anonymous": "ABC",
"energy": -213.95938411,
"energy_per_atom": -5.943316225277778,
"energy_above_hull": null,
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"energy_uncorrected": -209.62738411000004,
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"updated_at": "2021-11-28T01:37:25.220000Z",
"spacegroup": 62
},
{
"id": "mp-722912",
"created_at": "2022-09-04T14:46:13.773364Z",
"structure_string": "Hf12 Zn12 C4\n1.0\n0.000000 6.058282 6.058282\n6.058282 0.000000 6.058282\n6.058282 6.058282 0.000000\nHf Zn C\n12 12 4\ndirect\n0.438021 0.438021 0.061979 Hf\n0.061979 0.438021 0.061979 Hf\n0.438021 0.061979 0.061979 Hf\n0.061979 0.061979 0.438021 Hf\n0.438021 0.061979 0.438021 Hf\n0.061979 0.438021 0.438021 Hf\n0.811979 0.811979 0.188021 Hf\n0.188021 0.811979 0.188021 Hf\n0.811979 0.188021 0.188021 Hf\n0.188021 0.188021 0.811979 Hf\n0.811979 0.188021 0.811979 Hf\n0.188021 0.811979 0.811979 Hf\n0.831709 0.831709 0.504872 Zn\n0.831709 0.504872 0.831709 Zn\n0.504872 0.831709 0.831709 Zn\n0.831709 0.831709 0.831709 Zn\n0.418291 0.418291 0.745128 Zn\n0.418291 0.745128 0.418291 Zn\n0.745128 0.418291 0.418291 Zn\n0.418291 0.418291 0.418291 Zn\n0.625000 0.625000 0.125000 Zn\n0.625000 0.125000 0.625000 Zn\n0.125000 0.625000 0.625000 Zn\n0.625000 0.625000 0.625000 Zn\n0.125000 0.125000 0.625000 C\n0.125000 0.625000 0.125000 C\n0.625000 0.125000 0.125000 C\n0.125000 0.125000 0.125000 C\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Zn",
"C"
],
"chemical_system": "C-Hf-Zn",
"density": 11.107924425442965,
"density_atomic": 0.06296215452012079,
"volume": 444.7115924384712,
"volume_molar": 9.564699311672232,
"formula_full": "Hf12 Zn12 C4",
"formula_reduced": "Hf3Zn3C",
"formula_anonymous": "AB3C3",
"energy": -184.934644,
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"band_gap": 0.0,
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"total_magnetization": 0.0009443,
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"updated_at": "2021-11-28T01:37:29.235000Z",
"spacegroup": 227
},
{
"id": "mp-775909",
"created_at": "2022-09-04T14:46:13.791225Z",
"structure_string": "Zr2 O4\n1.0\n4.934397 0.000000 0.000000\n0.000000 4.934397 0.000000\n0.000000 0.000000 3.283376\nZr O\n2 4\ndirect\n0.000000 0.000000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.305412 0.694588 0.500000 O\n0.194588 0.194588 0.000000 O\n0.805412 0.805412 0.000000 O\n0.694588 0.305412 0.500000 O\n",
"nsites": 6,
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"elements": [
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],
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"density": 5.118955696624514,
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"volume": 79.9445376840297,
"volume_molar": 8.023954315439187,
"formula_full": "Zr2 O4",
"formula_reduced": "ZrO2",
"formula_anonymous": "AB2",
"energy": -59.4662836,
"energy_per_atom": -9.911047266666666,
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"band_gap": 3.1299,
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"is_magnetic": false,
"total_magnetization": 2e-07,
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"updated_at": "2021-11-28T01:37:28.042000Z",
"spacegroup": 136
},
{
"id": "mp-1205136",
"created_at": "2022-09-04T14:46:13.794194Z",
"structure_string": "Mn2 H60 C12 Se8 N12\n1.0\n6.143664 6.274576 0.000000\n-6.143664 6.274576 0.000000\n0.000000 3.944304 13.782452\nMn H C Se N\n2 60 12 8 12\ndirect\n0.334712 0.665288 0.750000 Mn\n0.665288 0.334712 0.250000 Mn\n0.482694 0.387933 0.825414 H\n0.612067 0.517306 0.674586 H\n0.517306 0.612067 0.174586 H\n0.387933 0.482694 0.325414 H\n0.425943 0.482569 0.911363 H\n0.517431 0.574057 0.588637 H\n0.574057 0.517431 0.088637 H\n0.482569 0.425943 0.411363 H\n0.150394 0.371214 0.915889 H\n0.628786 0.849606 0.584111 H\n0.849606 0.628786 0.084111 H\n0.371214 0.150394 0.415889 H\n0.286361 0.253844 0.973435 H\n0.746156 0.713639 0.526565 H\n0.713639 0.746156 0.026565 H\n0.253844 0.286361 0.473435 H\n0.265181 0.237934 0.854641 H\n0.762066 0.734819 0.645359 H\n0.734819 0.762066 0.145359 H\n0.237934 0.265181 0.354641 H\n0.090079 0.467764 0.743188 H\n0.532236 0.909921 0.756812 H\n0.909921 0.532236 0.256812 H\n0.467764 0.090079 0.243188 H\n0.258120 0.395992 0.698851 H\n0.604008 0.741880 0.801149 H\n0.741880 0.604008 0.301149 H\n0.395992 0.258120 0.198851 H\n0.091781 0.433874 0.580590 H\n0.566126 0.908219 0.919410 H\n0.908219 0.566126 0.419410 H\n0.433874 0.091781 0.080590 H\n0.262435 0.555038 0.540156 H\n0.444962 0.737565 0.959844 H\n0.737565 0.444962 0.459844 H\n0.555038 0.262435 0.040156 H\n0.082820 0.633131 0.588243 H\n0.366869 0.917180 0.911757 H\n0.917180 0.366869 0.411757 H\n0.633131 0.082820 0.088243 H\n0.047000 0.619559 0.878291 H\n0.380441 0.953000 0.621709 H\n0.953000 0.380441 0.121709 H\n0.619559 0.047000 0.378291 H\n0.175880 0.660993 0.938485 H\n0.339007 0.824120 0.561515 H\n0.824120 0.339007 0.061515 H\n0.660993 0.175880 0.438485 H\n0.154510 0.945147 0.846841 H\n0.054853 0.845490 0.653159 H\n0.845490 0.054853 0.153159 H\n0.945147 0.154510 0.346841 H\n0.978062 0.869820 0.830650 H\n0.130180 0.021938 0.669350 H\n0.021938 0.130180 0.169350 H\n0.869820 0.978062 0.330650 H\n0.009871 0.865919 0.949912 H\n0.134081 0.990129 0.550088 H\n0.990129 0.134081 0.050088 H\n0.865919 0.009871 0.449912 H\n0.155449 0.529949 0.595560 C\n0.470051 0.844551 0.904440 C\n0.844551 0.470051 0.404440 C\n0.529949 0.155449 0.095560 C\n0.065843 0.852609 0.876401 C\n0.147391 0.934157 0.623599 C\n0.934157 0.147391 0.123599 C\n0.852609 0.065843 0.376401 C\n0.265676 0.319713 0.903492 C\n0.680287 0.734324 0.596508 C\n0.734324 0.680287 0.096508 C\n0.319713 0.265676 0.403492 C\n0.801720 0.485373 0.860611 Se\n0.514627 0.198280 0.639389 Se\n0.198280 0.514627 0.139389 Se\n0.485373 0.801720 0.360611 Se\n0.789815 0.228556 0.830608 Se\n0.771444 0.210185 0.669392 Se\n0.210185 0.771444 0.169392 Se\n0.228556 0.789815 0.330608 Se\n0.192399 0.494801 0.693584 N\n0.505199 0.807601 0.806416 N\n0.807601 0.505199 0.306416 N\n0.494801 0.192399 0.193584 N\n0.135244 0.697847 0.875267 N\n0.302153 0.864756 0.624733 N\n0.864756 0.302153 0.124733 N\n0.697847 0.135244 0.375267 N\n0.387335 0.440376 0.858196 N\n0.559624 0.612665 0.641804 N\n0.612665 0.559624 0.141804 N\n0.440376 0.387335 0.358196 N\n",
"nsites": 94,
"nelements": 5,
"elements": [
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"H",
"C",
"Se",
"N"
],
"chemical_system": "C-H-Mn-N-Se",
"density": 1.741245556532162,
"density_atomic": 0.08846256534092241,
"volume": 1062.5963608192583,
"volume_molar": 6.807558357358854,
"formula_full": "Mn2 H60 C12 Se8 N12",
"formula_reduced": "MnH30C6(Se2N3)2",
"formula_anonymous": "AB4C6D6E30",
"energy": -487.58789466,
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"band_gap": 1.1282,
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"updated_at": "2021-11-28T01:37:23.972000Z",
"spacegroup": 15
},
{
"id": "mp-721813",
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"formula_full": "Al3 H54 C3 S6 N9 O42",
"formula_reduced": "AlH18CS2N3O14",
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"updated_at": "2021-11-28T01:37:31.310000Z",
"spacegroup": 157
},
{
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"created_at": "2022-09-04T14:46:13.801054Z",
"structure_string": "Rb1 Mg6 Mn1 O8\n1.0\n8.704108 0.000000 0.000000\n0.000000 4.565392 0.000000\n0.000000 0.000000 4.565392\nRb Mg Mn O\n1 6 1 8\ndirect\n0.500000 0.000000 0.000000 Rb\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.246626 0.000000 0.500000 Mg\n0.753374 0.000000 0.500000 Mg\n0.246626 0.500000 0.000000 Mg\n0.753374 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.218323 0.000000 0.000000 O\n0.781677 0.000000 0.000000 O\n0.248246 0.500000 0.500000 O\n0.751754 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Rb1 Mg6 Mn1 O8",
"formula_reduced": "RbMg6MnO8",
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{
"id": "mp-1205886",
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{
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"structure_string": "La2 C2 O2\n1.0\n2.005574 3.545571 0.000000\n-2.005574 3.545571 0.000000\n0.000000 0.680257 7.335800\nLa C O\n2 2 2\ndirect\n0.683567 0.683567 0.292455 La\n0.316433 0.316433 0.707545 La\n0.960752 0.960752 0.926683 C\n0.039248 0.039248 0.073317 C\n0.347352 0.347352 0.379302 O\n0.652648 0.652648 0.620698 O\n",
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]
}