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{
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{
"id": "mp-7339",
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"structure_string": "Ba4 Si4 O12\n1.0\n4.638022 0.000000 0.000000\n0.000000 5.691674 0.000000\n0.000000 0.000000 12.707909\nBa Si O\n4 4 12\ndirect\n0.729410 0.815600 0.857908 Ba\n0.229410 0.684400 0.142092 Ba\n0.270590 0.315600 0.642092 Ba\n0.770590 0.184400 0.357908 Ba\n0.181079 0.303472 0.927031 Si\n0.681079 0.196528 0.072969 Si\n0.818921 0.803472 0.572969 Si\n0.318921 0.696528 0.427031 Si\n0.240224 0.580173 0.906356 O\n0.740224 0.919827 0.093644 O\n0.759776 0.080173 0.593644 O\n0.259776 0.419827 0.406356 O\n0.249512 0.121641 0.832520 O\n0.749512 0.378359 0.167480 O\n0.750488 0.621641 0.667480 O\n0.250488 0.878359 0.332520 O\n0.670841 0.723176 0.457442 O\n0.170841 0.776824 0.542558 O\n0.329159 0.223176 0.042558 O\n0.829159 0.276824 0.957442 O\n",
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"formula_full": "Ba4 Si4 O12",
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"spacegroup": 19
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{
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"structure_string": "U2 B4 O12\n1.0\n2.112050 6.338482 0.000000\n-2.112050 6.338482 0.000000\n0.000000 5.648531 9.261558\nU B O\n2 4 12\ndirect\n0.237452 0.762548 0.250000 U\n0.762548 0.237452 0.750000 U\n0.150920 0.451422 0.749345 B\n0.451422 0.150920 0.249345 B\n0.849080 0.548578 0.250655 B\n0.548578 0.849080 0.750655 B\n0.331887 0.843670 0.055821 O\n0.156330 0.668113 0.444179 O\n0.859305 0.343727 0.246600 O\n0.656273 0.140695 0.253400 O\n0.140695 0.656273 0.753400 O\n0.343727 0.859305 0.746600 O\n0.117494 0.474665 0.241452 O\n0.525335 0.882506 0.258548 O\n0.882506 0.525335 0.758548 O\n0.474665 0.117494 0.741452 O\n0.843670 0.331887 0.555821 O\n0.668113 0.156330 0.944179 O\n",
"nsites": 18,
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"elements": [
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"B",
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],
"chemical_system": "B-O-U",
"density": 4.7631594289867945,
"density_atomic": 0.0725886972074474,
"volume": 247.97249010488164,
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"formula_full": "U2 B4 O12",
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"formula_anonymous": "AB2C6",
"energy": -165.49109847,
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"total_magnetization": 3.6e-06,
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"updated_at": "2021-11-28T01:38:52.037000Z",
"spacegroup": 15
},
{
"id": "mp-1185668",
"created_at": "2022-09-04T14:48:16.673831Z",
"structure_string": "Mg16 Al12 Hg1\n1.0\n7.587962 -4.380912 3.097772\n-0.059232 8.590835 3.001047\n-7.469498 -4.244121 3.001047\nMg Al Hg\n16 12 1\ndirect\n0.001319 0.345704 0.999999 Mg\n0.314585 0.602956 0.000000 Mg\n0.005774 0.000000 0.000001 Mg\n0.596877 0.302151 0.000001 Mg\n0.680331 0.680698 0.278908 Mg\n0.596878 0.000001 0.302150 Mg\n0.999634 0.598210 0.319303 Mg\n0.001319 0.000000 0.345703 Mg\n0.711629 0.397045 0.397045 Mg\n0.401425 0.721094 0.401791 Mg\n0.999635 0.319302 0.598210 Mg\n0.314584 0.000000 0.602956 Mg\n0.655615 0.654296 0.654296 Mg\n0.680332 0.278908 0.680698 Mg\n0.294727 0.697850 0.697850 Mg\n0.401425 0.401791 0.721094 Mg\n0.815209 0.627882 0.999999 Al\n0.641803 0.812498 0.000001 Al\n0.365118 0.372177 0.184482 Al\n0.829303 0.187502 0.187501 Al\n0.180634 0.815516 0.187693 Al\n0.187327 0.372119 0.372118 Al\n0.365118 0.184482 0.372176 Al\n0.992942 0.812307 0.627824 Al\n0.815208 0.000000 0.627883 Al\n0.992942 0.627824 0.812307 Al\n0.641803 0.000000 0.812498 Al\n0.180634 0.187694 0.815516 Al\n0.335872 0.000000 0.999999 Hg\n",
"nsites": 29,
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"elements": [
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"Al",
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],
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"volume": 589.260973003237,
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"formula_full": "Mg16 Al12 Hg1",
"formula_reduced": "Mg16Al12Hg",
"formula_anonymous": "AB12C16",
"energy": -71.60386887,
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"updated_at": "2021-11-28T01:38:50.877000Z",
"spacegroup": 160
},
{
"id": "mp-1206451",
"created_at": "2022-09-04T14:48:16.681495Z",
"structure_string": "Nd4 Co4 I2\n1.0\n1.993007 -3.451989 0.000000\n1.993007 3.451989 0.000000\n0.000000 0.000000 17.580211\nNd Co I\n4 4 2\ndirect\n0.000000 0.000000 0.104746 Nd\n0.000000 0.000000 0.895254 Nd\n0.000000 0.000000 0.604746 Nd\n0.000000 0.000000 0.395254 Nd\n0.333333 0.666667 0.500200 Co\n0.666667 0.333333 0.499800 Co\n0.666667 0.333333 0.000200 Co\n0.333333 0.666667 0.999800 Co\n0.333333 0.666667 0.250000 I\n0.666667 0.333333 0.750000 I\n",
"nsites": 10,
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"elements": [
"Nd",
"Co",
"I"
],
"chemical_system": "Co-I-Nd",
"density": 7.321188843983959,
"density_atomic": 0.041339735529320236,
"volume": 241.89801584259033,
"volume_molar": 14.567439009687892,
"formula_full": "Nd4 Co4 I2",
"formula_reduced": "Nd2Co2I",
"formula_anonymous": "AB2C2",
"energy": -57.02733506999999,
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"updated_at": "2021-11-28T01:38:50.779000Z",
"spacegroup": 194
},
{
"id": "mp-1178161",
"created_at": "2022-09-04T14:48:16.693815Z",
"structure_string": "Ho2 Cu2 O4\n1.0\n1.766217 -3.059178 0.000000\n1.766217 3.059178 0.000000\n0.000000 0.000000 11.501412\nHo Cu O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Ho\n0.000000 0.000000 0.500000 Ho\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.750000 Cu\n0.333333 0.666667 0.090409 O\n0.333333 0.666667 0.409591 O\n0.666667 0.333333 0.590409 O\n0.666667 0.333333 0.909591 O\n",
"nsites": 8,
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"elements": [
"Ho",
"Cu",
"O"
],
"chemical_system": "Cu-Ho-O",
"density": 6.960098332681151,
"density_atomic": 0.06436651896324228,
"volume": 124.2882189196615,
"volume_molar": 9.356014364298709,
"formula_full": "Ho2 Cu2 O4",
"formula_reduced": "HoCuO2",
"formula_anonymous": "ABC2",
"energy": -59.23002001,
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"total_magnetization": 1.47e-05,
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"updated_at": "2021-11-28T01:38:33.339000Z",
"spacegroup": 194
},
{
"id": "mp-1217278",
"created_at": "2022-09-04T14:48:18.257272Z",
"structure_string": "Th2 Si3 Pt1\n1.0\n-2.102574 2.120356 7.070590\n2.102574 -2.120356 7.070590\n2.102574 2.120356 -7.070590\nTh Si Pt\n2 3 1\ndirect\n0.746025 0.246025 0.500000 Th\n0.000926 0.000926 0.000000 Th\n0.417464 0.417464 0.000000 Si\n0.165597 0.665597 0.500000 Si\n0.585714 0.585714 0.000000 Si\n0.334274 0.834274 0.500000 Pt\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Th",
"Si",
"Pt"
],
"chemical_system": "Pt-Si-Th",
"density": 9.790517415898249,
"density_atomic": 0.04758559797504608,
"volume": 126.08856997334371,
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"formula_full": "Th2 Si3 Pt1",
"formula_reduced": "Th2Si3Pt",
"formula_anonymous": "AB2C3",
"energy": -42.85279273,
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"band_gap": 0.0,
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"total_magnetization": 6e-07,
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"updated_at": "2021-11-28T01:38:48.859000Z",
"spacegroup": 44
},
{
"id": "mp-680422",
"created_at": "2022-09-04T14:48:16.695661Z",
"structure_string": "C16 Br64\n1.0\n6.312682 11.128880 0.000000\n-6.312682 11.128880 0.000000\n0.000000 7.793672 20.532795\nC Br\n16 64\ndirect\n0.557835 0.189887 0.623244 C\n0.054721 0.635218 0.628577 C\n0.635218 0.054721 0.128577 C\n0.872025 0.935492 0.878248 C\n0.945279 0.364782 0.371423 C\n0.810113 0.442165 0.876756 C\n0.680371 0.561008 0.120493 C\n0.064508 0.127975 0.621752 C\n0.364782 0.945279 0.871423 C\n0.127975 0.064508 0.121752 C\n0.442165 0.810113 0.376756 C\n0.935492 0.872025 0.378248 C\n0.561008 0.680371 0.620493 C\n0.189887 0.557835 0.123244 C\n0.438992 0.319629 0.379507 C\n0.319629 0.438992 0.879507 C\n0.890217 0.775519 0.644208 Br\n0.362745 0.895944 0.299832 Br\n0.183874 0.165298 0.045778 Br\n0.847536 0.542687 0.106415 Br\n0.542687 0.847536 0.606415 Br\n0.895944 0.362745 0.799832 Br\n0.688134 0.397918 0.138787 Br\n0.602962 0.807815 0.356937 Br\n0.608833 0.659457 0.042148 Br\n0.046082 0.999316 0.602836 Br\n0.900909 0.268600 0.641214 Br\n0.868530 0.427054 0.294339 Br\n0.157543 0.690353 0.553354 Br\n0.664270 0.101793 0.550562 Br\n0.040575 0.502527 0.610852 Br\n0.192185 0.397038 0.143063 Br\n0.309647 0.842457 0.946646 Br\n0.359526 0.535292 0.099657 Br\n0.834702 0.816126 0.454222 Br\n0.101793 0.664270 0.050562 Br\n0.340543 0.391167 0.457852 Br\n0.953918 0.000684 0.397164 Br\n0.842457 0.309647 0.446646 Br\n0.497473 0.959425 0.889148 Br\n0.637255 0.104056 0.700168 Br\n0.268600 0.900909 0.141214 Br\n0.602082 0.311866 0.361213 Br\n0.576780 0.645690 0.194462 Br\n0.731400 0.099091 0.858786 Br\n0.000684 0.953918 0.897164 Br\n0.572946 0.131470 0.205661 Br\n0.311866 0.602082 0.861213 Br\n0.645690 0.576780 0.694462 Br\n0.427054 0.868530 0.794339 Br\n0.640474 0.464708 0.900343 Br\n0.659457 0.608833 0.542148 Br\n0.152464 0.457313 0.893585 Br\n0.104056 0.637255 0.200168 Br\n0.131470 0.572946 0.705661 Br\n0.224481 0.109783 0.855792 Br\n0.502527 0.040575 0.110852 Br\n0.690353 0.157543 0.053354 Br\n0.816126 0.834702 0.954222 Br\n0.775519 0.890217 0.144208 Br\n0.959425 0.497473 0.389148 Br\n0.335730 0.898207 0.449438 Br\n0.146203 0.061775 0.697145 Br\n0.423220 0.354310 0.805538 Br\n0.457313 0.152464 0.393585 Br\n0.807815 0.602962 0.856937 Br\n0.165298 0.183874 0.545778 Br\n0.391167 0.340543 0.957852 Br\n0.397038 0.192185 0.643063 Br\n0.898207 0.335730 0.949438 Br\n0.099091 0.731400 0.358786 Br\n0.109783 0.224481 0.355792 Br\n0.999316 0.046082 0.102836 Br\n0.853797 0.938225 0.302855 Br\n0.397918 0.688134 0.638787 Br\n0.354310 0.423220 0.305538 Br\n0.938225 0.853797 0.802855 Br\n0.464708 0.640474 0.400343 Br\n0.535292 0.359526 0.599657 Br\n0.061775 0.146203 0.197145 Br\n",
"nsites": 80,
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"elements": [
"C",
"Br"
],
"chemical_system": "Br-C",
"density": 3.0540428815477614,
"density_atomic": 0.02772978793039352,
"volume": 2884.9841982496796,
"volume_molar": 21.717226165294147,
"formula_full": "C16 Br64",
"formula_reduced": "CBr4",
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"energy": -269.73779791,
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"updated_at": "2021-11-28T01:38:47.465000Z",
"spacegroup": 15
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{
"id": "mp-1329814",
"created_at": "2022-09-04T14:48:16.698297Z",
"structure_string": "Mg12 Ag8 Ge12 O48\n1.0\n-6.143411 6.143411 6.143411\n6.143411 -6.143411 6.143411\n6.143411 6.143411 -6.143411\nMg Ag Ge O\n12 8 12 48\ndirect\n0.250000 0.875000 0.625000 Mg\n0.750000 0.625000 0.875000 Mg\n0.625000 0.875000 0.750000 Mg\n0.875000 0.625000 0.250000 Mg\n0.625000 0.250000 0.875000 Mg\n0.875000 0.750000 0.625000 Mg\n0.750000 0.125000 0.375000 Mg\n0.250000 0.375000 0.125000 Mg\n0.375000 0.125000 0.250000 Mg\n0.125000 0.375000 0.750000 Mg\n0.375000 0.750000 0.125000 Mg\n0.125000 0.250000 0.375000 Mg\n0.500000 0.500000 0.500000 Ag\n0.500000 0.000000 0.500000 Ag\n0.000000 0.500000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.000000 0.500000 0.000000 Ag\n0.500000 0.000000 0.000000 Ag\n0.000000 0.000000 0.000000 Ag\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.750000 0.875000 0.125000 Ge\n0.875000 0.125000 0.750000 Ge\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.875000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.625000 0.750000 0.375000 Ge\n0.375000 0.250000 0.625000 Ge\n0.407637 0.809437 0.772076 O\n0.864439 0.401800 0.092363 O\n0.098200 0.962639 0.690563 O\n0.537361 0.635561 0.727924 O\n0.690563 0.092363 0.727924 O\n0.635561 0.727924 0.537361 O\n0.635561 0.407637 0.098200 O\n0.727924 0.537361 0.635561 O\n0.809437 0.537361 0.401800 O\n0.962639 0.772076 0.864439 O\n0.772076 0.864439 0.962639 O\n0.727924 0.690563 0.092363 O\n0.407637 0.098200 0.635561 O\n0.401800 0.809437 0.537361 O\n0.092363 0.727924 0.690563 O\n0.098200 0.635561 0.407637 O\n0.537361 0.401800 0.809437 O\n0.092363 0.864439 0.401800 O\n0.962639 0.690563 0.098200 O\n0.190563 0.462639 0.598200 O\n0.690563 0.098200 0.962639 O\n0.772076 0.407637 0.809437 O\n0.401800 0.092363 0.864439 O\n0.864439 0.962639 0.772076 O\n0.592363 0.190563 0.227924 O\n0.135561 0.598200 0.907637 O\n0.901800 0.037361 0.309437 O\n0.462639 0.364439 0.272076 O\n0.309437 0.907637 0.272076 O\n0.364439 0.272076 0.462639 O\n0.364439 0.592363 0.901800 O\n0.272076 0.462639 0.364439 O\n0.135561 0.037361 0.227924 O\n0.598200 0.907637 0.135561 O\n0.227924 0.592363 0.190563 O\n0.190563 0.227924 0.592363 O\n0.309437 0.901800 0.037361 O\n0.037361 0.309437 0.901800 O\n0.907637 0.135561 0.598200 O\n0.462639 0.598200 0.190563 O\n0.901800 0.364439 0.592363 O\n0.907637 0.272076 0.309437 O\n0.598200 0.190563 0.462639 O\n0.592363 0.901800 0.364439 O\n0.272076 0.309437 0.907637 O\n0.227924 0.135561 0.037361 O\n0.037361 0.227924 0.135561 O\n0.809437 0.772076 0.407637 O\n",
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"formula_full": "Mg12 Ag8 Ge12 O48",
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"energy": -479.73200394,
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"spacegroup": 230
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{
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{
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{
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{
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}