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{
"id": "mp-571501",
"created_at": "2022-09-04T14:46:09.797160Z",
"structure_string": "Pr26 Zn116\n1.0\n0.000000 0.000000 -14.246859\n-7.314521 -12.669176 0.000000\n-7.314521 12.669176 -0.000000\nPr Zn\n26 116\ndirect\n0.500000 0.000000 0.000000 Pr\n0.000000 0.000000 0.000000 Pr\n0.750000 0.456977 0.913966 Pr\n0.750000 0.456985 0.543015 Pr\n0.750000 0.086034 0.543023 Pr\n0.250000 0.543023 0.086034 Pr\n0.250000 0.543015 0.456985 Pr\n0.250000 0.913966 0.456977 Pr\n0.750000 0.128230 0.256467 Pr\n0.750000 0.128232 0.871768 Pr\n0.750000 0.743533 0.871770 Pr\n0.250000 0.871770 0.743533 Pr\n0.250000 0.871768 0.128232 Pr\n0.250000 0.256467 0.128230 Pr\n0.552395 0.795005 0.590013 Pr\n0.552399 0.795010 0.204990 Pr\n0.552395 0.409987 0.204995 Pr\n0.447605 0.204995 0.409987 Pr\n0.447601 0.204990 0.795010 Pr\n0.447605 0.590013 0.795005 Pr\n0.052395 0.204995 0.409987 Pr\n0.052399 0.204990 0.795010 Pr\n0.052395 0.590013 0.795005 Pr\n0.947605 0.795005 0.590013 Pr\n0.947601 0.795010 0.204990 Pr\n0.947605 0.409987 0.204995 Pr\n0.750000 0.000000 1.000000 Zn\n0.250000 1.000000 0.000000 Zn\n0.250000 0.666678 0.333322 Zn\n0.750000 0.333322 0.666678 Zn\n0.596567 0.666679 0.333321 Zn\n0.403433 0.333321 0.666679 Zn\n0.096567 0.333321 0.666679 Zn\n0.903433 0.666679 0.333321 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.000000 0.000000 0.500000 Zn\n0.750000 0.729742 0.459486 Zn\n0.750000 0.729748 0.270252 Zn\n0.750000 0.540514 0.270258 Zn\n0.250000 0.270258 0.540514 Zn\n0.250000 0.270252 0.729748 Zn\n0.250000 0.459486 0.729742 Zn\n0.500000 0.797990 -0.000000 Zn\n0.500000 0.202010 0.202010 Zn\n0.500000 -0.000000 0.797990 Zn\n0.500000 0.202010 0.000000 Zn\n0.500000 0.000000 0.202010 Zn\n0.500000 0.797990 0.797990 Zn\n1.000000 0.202010 0.000000 Zn\n0.000000 0.797990 0.797990 Zn\n0.000000 0.000000 0.202010 Zn\n0.000000 0.797990 -0.000000 Zn\n1.000000 -0.000000 0.797990 Zn\n0.000000 0.202010 0.202010 Zn\n0.750000 0.915546 0.633800 Zn\n0.750000 0.718254 0.084452 Zn\n0.750000 0.366199 0.281747 Zn\n0.750000 0.718253 0.633801 Zn\n0.750000 0.366200 0.084454 Zn\n0.750000 0.915548 0.281746 Zn\n0.250000 0.084454 0.366200 Zn\n0.250000 0.281746 0.915548 Zn\n0.250000 0.633801 0.718253 Zn\n0.250000 0.281747 0.366199 Zn\n0.250000 0.633800 0.915546 Zn\n0.250000 0.084452 0.718254 Zn\n0.656855 0.905051 0.810103 Zn\n0.656856 0.905052 0.094948 Zn\n0.656855 0.189897 0.094949 Zn\n0.343145 0.094949 0.189897 Zn\n0.343144 0.094948 0.905052 Zn\n0.343145 0.810103 0.905051 Zn\n0.156855 0.094949 0.189897 Zn\n0.156856 0.094948 0.905052 Zn\n0.156855 0.810103 0.905051 Zn\n0.843145 0.905051 0.810103 Zn\n0.843144 0.905052 0.094948 Zn\n0.843145 0.189897 0.094949 Zn\n0.141191 0.435178 0.870356 Zn\n0.141187 0.435170 0.564830 Zn\n0.141191 0.129644 0.564822 Zn\n0.858809 0.564822 0.129644 Zn\n0.858813 0.564830 0.435170 Zn\n0.858809 0.870356 0.435178 Zn\n0.641191 0.564822 0.129644 Zn\n0.641187 0.564830 0.435170 Zn\n0.641191 0.870356 0.435178 Zn\n0.358809 0.435178 0.870356 Zn\n0.358813 0.435170 0.564830 Zn\n0.358809 0.129644 0.564822 Zn\n0.550976 0.397940 0.795881 Zn\n0.550966 0.397938 0.602062 Zn\n0.550976 0.204119 0.602060 Zn\n0.449024 0.602060 0.204119 Zn\n0.449034 0.602062 0.397938 Zn\n0.449024 0.795881 0.397940 Zn\n0.050976 0.602060 0.204119 Zn\n0.050966 0.602062 0.397938 Zn\n0.050976 0.795881 0.397940 Zn\n0.949024 0.397940 0.795881 Zn\n0.949034 0.397938 0.602062 Zn\n0.949024 0.204119 0.602060 Zn\n0.157132 0.762615 0.525227 Zn\n0.157128 0.762618 0.237382 Zn\n0.157132 0.474773 0.237385 Zn\n0.842868 0.237385 0.474773 Zn\n0.842872 0.237382 0.762618 Zn\n0.842868 0.525227 0.762615 Zn\n0.657132 0.237385 0.474773 Zn\n0.657128 0.237382 0.762618 Zn\n0.657132 0.525227 0.762615 Zn\n0.342868 0.762615 0.525227 Zn\n0.342872 0.762618 0.237382 Zn\n0.342868 0.474773 0.237385 Zn\n0.602529 0.634536 0.964171 Zn\n0.602530 0.329634 0.365464 Zn\n0.602530 0.035830 0.670366 Zn\n0.602530 0.329634 0.964170 Zn\n0.602529 0.035829 0.365464 Zn\n0.602530 0.634536 0.670366 Zn\n0.397471 0.365464 0.035829 Zn\n0.397470 0.670366 0.634536 Zn\n0.397470 0.964170 0.329634 Zn\n0.397470 0.670366 0.035830 Zn\n0.397471 0.964171 0.634536 Zn\n0.397470 0.365464 0.329634 Zn\n0.102529 0.365464 0.035829 Zn\n0.102530 0.670366 0.634536 Zn\n0.102530 0.964170 0.329634 Zn\n0.102530 0.670366 0.035830 Zn\n0.102529 0.964171 0.634536 Zn\n0.102530 0.365464 0.329634 Zn\n0.897471 0.634536 0.964171 Zn\n0.897470 0.329634 0.365464 Zn\n0.897470 0.035830 0.670366 Zn\n0.897470 0.329634 0.964170 Zn\n0.897471 0.035829 0.365464 Zn\n0.897470 0.634536 0.670366 Zn\n",
"nsites": 142,
"nelements": 2,
"elements": [
"Pr",
"Zn"
],
"chemical_system": "Pr-Zn",
"density": 7.0755221650812405,
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"volume": 2640.483039915407,
"volume_molar": 11.198141225889636,
"formula_full": "Pr26 Zn116",
"formula_reduced": "Pr13Zn58",
"formula_anonymous": "A13B58",
"energy": -316.24629648,
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"updated_at": "2021-11-28T01:37:17.505000Z",
"spacegroup": 194
},
{
"id": "mp-2391",
"created_at": "2022-09-04T14:46:09.818411Z",
"structure_string": "Yb1 Pd3\n1.0\n4.083670 0.000000 0.000000\n0.000000 4.083670 0.000000\n0.000000 0.000000 4.083670\nYb Pd\n1 3\ndirect\n0.000000 0.000000 0.000000 Yb\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n",
"nsites": 4,
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"elements": [
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"Pd"
],
"chemical_system": "Pd-Yb",
"density": 12.004028402018768,
"density_atomic": 0.05873650111637356,
"volume": 68.10075377276684,
"volume_molar": 10.252808127042575,
"formula_full": "Yb1 Pd3",
"formula_reduced": "YbPd3",
"formula_anonymous": "AB3",
"energy": -19.86603567,
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"band_gap": 0.0,
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"total_magnetization": 3.28e-05,
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"updated_at": "2021-11-28T01:37:22.678000Z",
"spacegroup": 221
},
{
"id": "mp-27332",
"created_at": "2022-09-04T14:46:09.829303Z",
"structure_string": "Cs6 Mn2 Br10\n1.0\n-4.964196 4.964196 7.805934\n4.964196 -4.964196 7.805934\n4.964196 4.964196 -7.805934\nCs Mn Br\n6 2 10\ndirect\n0.250000 0.250000 0.000000 Cs\n0.750000 0.750000 0.000000 Cs\n0.335747 0.835747 0.171494 Cs\n0.835747 0.664253 0.500000 Cs\n0.164253 0.335747 0.500000 Cs\n0.664253 0.164253 0.828506 Cs\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.012214 0.512214 0.217228 Br\n0.705014 0.205014 0.217228 Br\n0.987786 0.487786 0.782772 Br\n0.487786 0.705014 0.500000 Br\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.000000 Br\n0.294986 0.794986 0.782772 Br\n0.794986 0.012214 0.500000 Br\n0.512214 0.294986 0.500000 Br\n0.205014 0.987786 0.500000 Br\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Cs",
"Mn",
"Br"
],
"chemical_system": "Br-Cs-Mn",
"density": 3.6824274758834608,
"density_atomic": 0.023393208855021337,
"volume": 769.4540800945447,
"volume_molar": 25.743115437142567,
"formula_full": "Cs6 Mn2 Br10",
"formula_reduced": "Cs3MnBr5",
"formula_anonymous": "AB3C5",
"energy": -72.52370241,
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"updated_at": "2021-11-28T01:37:23.386000Z",
"spacegroup": 140
},
{
"id": "mp-562612",
"created_at": "2022-09-04T14:46:09.849845Z",
"structure_string": "Mn2 Ni2 Bi4 O12\n1.0\n2.754427 4.807024 0.000000\n-2.754427 4.807024 0.000000\n0.000000 3.002412 9.192260\nMn Ni Bi O\n2 2 4 12\ndirect\n0.250419 0.253666 0.250856 Mn\n0.746334 0.749581 0.749144 Mn\n0.006095 0.993905 0.000000 Ni\n0.485672 0.514328 0.500000 Ni\n0.160920 0.109017 0.625717 Bi\n0.890983 0.839080 0.374283 Bi\n0.329303 0.404832 0.876618 Bi\n0.595168 0.670697 0.123382 Bi\n0.145021 0.039226 0.169219 O\n0.960774 0.854979 0.830781 O\n0.358189 0.468384 0.329688 O\n0.531616 0.641811 0.670312 O\n0.878019 0.441103 0.369509 O\n0.558897 0.121981 0.630491 O\n0.060699 0.626399 0.590685 O\n0.373601 0.939301 0.409315 O\n0.131898 0.569107 0.093599 O\n0.430893 0.868102 0.906401 O\n0.939258 0.376761 0.865932 O\n0.623239 0.060742 0.134068 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 8.56237644588444,
"density_atomic": 0.08216183741667914,
"volume": 243.42201475572077,
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"formula_full": "Mn2 Ni2 Bi4 O12",
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"energy": -137.09767432,
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"updated_at": "2021-11-28T01:37:18.164000Z",
"spacegroup": 5
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{
"id": "mp-29170",
"created_at": "2022-09-04T14:46:09.830671Z",
"structure_string": "Hg2 Au4 F16\n1.0\n5.925625 0.000000 0.000000\n0.000000 5.925625 0.000000\n0.000000 0.000000 10.672901\nHg Au F\n2 4 16\ndirect\n0.000000 0.000000 0.750000 Hg\n0.000000 0.000000 0.250000 Hg\n0.500000 0.000000 0.500000 Au\n0.000000 0.500000 0.500000 Au\n0.500000 0.000000 0.000000 Au\n0.000000 0.500000 0.000000 Au\n0.686968 0.849444 0.628118 F\n0.313032 0.150556 0.628118 F\n0.849444 0.686968 0.871882 F\n0.849444 0.313032 0.628118 F\n0.150556 0.686968 0.628118 F\n0.313032 0.849444 0.871882 F\n0.849444 0.686968 0.128118 F\n0.313032 0.849444 0.128118 F\n0.686968 0.150556 0.128118 F\n0.849444 0.313032 0.371882 F\n0.150556 0.686968 0.371882 F\n0.150556 0.313032 0.128118 F\n0.686968 0.849444 0.371882 F\n0.313032 0.150556 0.371882 F\n0.150556 0.313032 0.871882 F\n0.686968 0.150556 0.871882 F\n",
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"elements": [
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"volume": 374.7579105102582,
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"spacegroup": 124
},
{
"id": "mp-14447",
"created_at": "2022-09-04T14:46:09.845836Z",
"structure_string": "Ba4 Si2 Se8\n1.0\n7.125728 0.000000 0.000000\n0.000000 7.070329 0.000000\n0.000000 2.938145 8.827949\nBa Si Se\n4 2 8\ndirect\n0.750000 0.718434 0.072893 Ba\n0.250000 0.281566 0.927107 Ba\n0.750000 0.784663 0.544382 Ba\n0.250000 0.215337 0.455618 Ba\n0.750000 0.205127 0.711131 Si\n0.250000 0.794873 0.288869 Si\n0.003619 0.997152 0.771595 Se\n0.503619 0.002848 0.228405 Se\n0.250000 0.642503 0.546472 Se\n0.750000 0.357497 0.453528 Se\n0.250000 0.589296 0.140217 Se\n0.750000 0.410704 0.859783 Se\n0.496381 0.997152 0.771595 Se\n0.996381 0.002848 0.228405 Se\n",
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"elements": [
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],
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"density": 4.618978461082341,
"density_atomic": 0.031477436495650254,
"volume": 444.76302896948437,
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"formula_full": "Ba4 Si2 Se8",
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"updated_at": "2021-11-28T01:37:21.191000Z",
"spacegroup": 11
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{
"id": "mp-2130",
"created_at": "2022-09-04T14:46:27.512109Z",
"structure_string": "Lu2 Ni4\n1.0\n0.000000 3.527817 3.527817\n3.527817 0.000000 3.527817\n3.527817 3.527817 0.000000\nLu Ni\n2 4\ndirect\n0.750000 0.750000 0.750000 Lu\n0.500000 0.500000 0.500000 Lu\n0.125000 0.125000 0.125000 Ni\n0.625000 0.125000 0.125000 Ni\n0.125000 0.625000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n",
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"elements": [
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{
"id": "mp-1189016",
"created_at": "2022-09-04T14:46:09.839601Z",
"structure_string": "Mg2 U2 Pb4 O12\n1.0\n5.844562 0.000000 0.000000\n0.000000 5.874007 0.000000\n0.000000 5.750079 8.511779\nMg U Pb O\n2 2 4 12\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.500000 U\n0.500000 0.000000 0.000000 U\n0.972453 0.281564 0.738742 Pb\n0.527547 0.281564 0.238742 Pb\n0.027547 0.718436 0.261258 Pb\n0.472453 0.718436 0.761258 Pb\n0.518776 0.303493 0.749398 O\n0.981224 0.303493 0.249398 O\n0.481224 0.696507 0.250602 O\n0.018776 0.696507 0.750602 O\n0.694810 0.712655 0.986121 O\n0.805190 0.712655 0.486121 O\n0.305190 0.287345 0.013879 O\n0.194810 0.287345 0.513879 O\n0.789090 0.176123 0.021751 O\n0.710910 0.176123 0.521751 O\n0.210910 0.823877 0.978249 O\n0.289090 0.823877 0.478249 O\n",
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"elements": [
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"formula_full": "Mg2 U2 Pb4 O12",
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{
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