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{
"id": "mp-7204",
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"structure_string": "Ca2 Zn2 S2 O2\n1.0\n1.889460 -3.272641 0.000000\n1.889460 3.272641 0.000000\n0.000000 0.000000 11.515094\nCa Zn S O\n2 2 2 2\ndirect\n0.333333 0.666667 0.271864 Ca\n0.666667 0.333333 0.771864 Ca\n0.000000 0.000000 0.500562 Zn\n0.000000 0.000000 0.000562 Zn\n0.666667 0.333333 0.082549 S\n0.333333 0.666667 0.582549 S\n0.000000 0.000000 0.832716 O\n0.000000 0.000000 0.332716 O\n",
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{
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"structure_string": "Ca2 Eu4 Cu4 O12\n1.0\n3.121183 7.682421 0.000000\n-3.121183 7.682421 0.000000\n0.000000 1.710514 6.069861\nCa Eu Cu O\n2 4 4 12\ndirect\n0.947865 0.052135 0.750000 Ca\n0.052135 0.947865 0.250000 Ca\n0.384874 0.009338 0.779726 Eu\n0.615126 0.990662 0.220274 Eu\n0.990662 0.615126 0.720274 Eu\n0.009338 0.384874 0.279726 Eu\n0.322233 0.512000 0.998923 Cu\n0.677767 0.488000 0.001077 Cu\n0.512000 0.322233 0.498923 Cu\n0.488000 0.677767 0.501077 Cu\n0.293283 0.304906 0.485895 O\n0.647802 0.273601 0.024050 O\n0.706717 0.695094 0.514105 O\n0.230935 0.006725 0.475470 O\n0.769065 0.993275 0.524530 O\n0.993275 0.769065 0.024530 O\n0.352198 0.726399 0.975950 O\n0.726399 0.352198 0.475950 O\n0.006725 0.230935 0.975470 O\n0.273601 0.647802 0.524050 O\n0.695094 0.706717 0.014105 O\n0.304906 0.293283 0.985895 O\n",
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],
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"volume": 291.0891897926549,
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"formula_full": "Ca2 Eu4 Cu4 O12",
"formula_reduced": "CaEu2(CuO3)2",
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"updated_at": "2021-11-28T01:34:29.695000Z",
"spacegroup": 15
},
{
"id": "mp-1102613",
"created_at": "2022-09-04T14:39:08.102315Z",
"structure_string": "La3 Zn4 Pt4\n1.0\n-2.088232 3.786148 7.240561\n2.088232 -3.786148 7.240561\n2.088232 3.786148 -7.240561\nLa Zn Pt\n3 4 4\ndirect\n0.500000 0.000000 0.500000 La\n0.871814 0.871814 0.000000 La\n0.128186 0.128186 0.000000 La\n0.480810 0.673829 0.806981 Zn\n0.866848 0.673829 0.193019 Zn\n0.133152 0.326171 0.806981 Zn\n0.519190 0.326171 0.193019 Zn\n0.282481 0.782481 0.500000 Pt\n0.717519 0.217519 0.500000 Pt\n0.801541 0.500000 0.301541 Pt\n0.198459 0.500000 0.698459 Pt\n",
"nsites": 11,
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"elements": [
"La",
"Zn",
"Pt"
],
"chemical_system": "La-Pt-Zn",
"density": 10.57798845389507,
"density_atomic": 0.048037914412391525,
"volume": 228.98579454487134,
"volume_molar": 12.536224425360503,
"formula_full": "La3 Zn4 Pt4",
"formula_reduced": "La3(ZnPt)4",
"formula_anonymous": "A3B4C4",
"energy": -54.04251798,
"energy_per_atom": -4.91295618,
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"updated_at": "2021-11-28T01:34:30.997000Z",
"spacegroup": 71
},
{
"id": "mp-1103449",
"created_at": "2022-09-04T14:39:16.249729Z",
"structure_string": "Yb1 P4 Rh6\n1.0\n3.508721 -6.077283 0.000000\n3.508721 6.077283 0.000000\n0.000000 0.000000 3.714746\nYb P Rh\n1 4 6\ndirect\n0.000000 0.000000 0.500000 Yb\n0.666667 0.333333 0.500000 P\n0.192751 0.375852 0.000000 P\n0.183102 0.807249 0.000000 P\n0.624148 0.816898 0.000000 P\n0.480458 0.932355 0.500000 Rh\n0.451897 0.519542 0.500000 Rh\n0.067645 0.548103 0.500000 Rh\n0.793640 0.604223 0.000000 Rh\n0.810583 0.206360 0.000000 Rh\n0.395777 0.189417 0.000000 Rh\n",
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"elements": [
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"P",
"Rh"
],
"chemical_system": "P-Rh-Yb",
"density": 9.584130595345918,
"density_atomic": 0.06943449305664673,
"volume": 158.42270197070312,
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"formula_full": "Yb1 P4 Rh6",
"formula_reduced": "Yb(P2Rh3)2",
"formula_anonymous": "AB4C6",
"energy": -77.07714798,
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"energy_uncorrected": -77.07714798,
"band_gap": 0.0,
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"total_magnetization": 5.6e-06,
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"updated_at": "2021-11-28T01:34:36.967000Z",
"spacegroup": 174
},
{
"id": "mp-766957",
"created_at": "2022-09-04T14:39:06.658480Z",
"structure_string": "Fe4 B4 P8 H20 N4 O36\n1.0\n8.390516 0.000000 0.000000\n0.000000 9.473411 0.000000\n0.000000 2.080396 9.577578\nFe B P H N O\n4 4 8 20 4 36\ndirect\n0.346494 0.788137 0.930619 Fe\n0.153506 0.788137 0.430619 Fe\n0.846494 0.211863 0.569381 Fe\n0.653506 0.211863 0.069381 Fe\n0.937550 0.667611 0.691564 B\n0.562450 0.667611 0.191564 B\n0.437550 0.332389 0.808436 B\n0.062450 0.332389 0.308436 B\n0.062411 0.924491 0.705118 P\n0.437589 0.924491 0.205118 P\n0.257123 0.578142 0.716341 P\n0.242877 0.578142 0.216341 P\n0.757123 0.421858 0.783659 P\n0.742877 0.421858 0.283659 P\n0.562411 0.075509 0.794882 P\n0.937589 0.075509 0.294882 P\n0.686366 0.887845 0.521545 H\n0.554193 0.845191 0.653921 H\n0.501310 0.829541 0.489129 H\n0.813634 0.887845 0.021545 H\n0.945807 0.845191 0.153921 H\n0.635050 0.714816 0.584389 H\n0.998690 0.829541 0.989129 H\n0.864950 0.714816 0.084389 H\n0.917462 0.600209 0.503464 H\n0.582538 0.600209 0.003464 H\n0.417462 0.399791 0.996536 H\n0.082538 0.399791 0.496536 H\n0.135050 0.285184 0.915611 H\n0.001310 0.170459 0.010871 H\n0.364950 0.285184 0.415611 H\n0.054193 0.154809 0.846079 H\n0.186366 0.112155 0.978455 H\n0.498690 0.170459 0.510871 H\n0.445807 0.154809 0.346079 H\n0.313634 0.112155 0.478455 H\n0.593899 0.819210 0.561228 N\n0.906101 0.819210 0.061228 N\n0.093899 0.180790 0.938772 N\n0.406101 0.180790 0.438772 N\n0.494174 0.923188 0.805729 O\n0.153128 0.887506 0.845964 O\n0.165757 0.911434 0.578438 O\n0.005826 0.923188 0.305729 O\n0.918834 0.813936 0.718786 O\n0.346872 0.887506 0.345964 O\n0.334243 0.911434 0.078438 O\n0.581166 0.813936 0.218786 O\n0.370496 0.655191 0.799074 O\n0.947457 0.686810 0.536415 O\n0.079510 0.591605 0.762204 O\n0.790240 0.589244 0.742477 O\n0.276396 0.629178 0.558257 O\n0.129504 0.655191 0.299074 O\n0.552543 0.686810 0.036415 O\n0.420490 0.591605 0.262204 O\n0.709760 0.589244 0.242477 O\n0.223604 0.629178 0.058257 O\n0.776396 0.370822 0.941743 O\n0.290240 0.410756 0.757523 O\n0.579510 0.408395 0.737796 O\n0.447457 0.313190 0.963585 O\n0.870496 0.344809 0.700926 O\n0.723604 0.370822 0.441743 O\n0.209760 0.410756 0.257523 O\n0.920490 0.408395 0.237796 O\n0.052543 0.313190 0.463585 O\n0.629504 0.344809 0.200926 O\n0.418834 0.186064 0.781214 O\n0.665757 0.088566 0.921562 O\n0.653128 0.112494 0.654036 O\n0.081166 0.186064 0.281214 O\n0.994174 0.076812 0.694271 O\n0.834243 0.088566 0.421562 O\n0.846872 0.112494 0.154036 O\n0.505826 0.076812 0.194271 O\n",
"nsites": 76,
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"elements": [
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"B",
"P",
"H",
"N",
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],
"chemical_system": "B-Fe-H-N-O-P",
"density": 2.5445569091225653,
"density_atomic": 0.09983040785411108,
"volume": 761.2910898958154,
"volume_molar": 6.032371187745282,
"formula_full": "Fe4 B4 P8 H20 N4 O36",
"formula_reduced": "FeBP2H5NO9",
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"energy": -531.5058903400001,
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"updated_at": "2021-11-28T01:34:32.564000Z",
"spacegroup": 14
},
{
"id": "mp-850221",
"created_at": "2022-09-04T14:39:08.109713Z",
"structure_string": "H56 Ru2 S4 N12 O20\n1.0\n10.053462 0.000000 0.000000\n0.000000 6.332615 0.000000\n0.000000 1.217439 12.579172\nH Ru S N O\n56 2 4 12 20\ndirect\n0.623323 0.835519 0.332494 H\n0.876677 0.835519 0.832494 H\n0.376677 0.164481 0.667506 H\n0.123323 0.164481 0.167506 H\n0.497158 0.680922 0.371966 H\n0.002842 0.680922 0.871966 H\n0.502842 0.319078 0.628034 H\n0.997158 0.319078 0.128034 H\n0.471202 0.903974 0.298253 H\n0.028798 0.903974 0.798253 H\n0.528798 0.096026 0.701747 H\n0.971202 0.096026 0.201747 H\n0.376925 0.620457 0.522663 H\n0.123075 0.620457 0.022663 H\n0.623075 0.379543 0.477337 H\n0.876925 0.379543 0.977337 H\n0.378459 0.716468 0.641741 H\n0.121541 0.716468 0.141741 H\n0.621541 0.283532 0.358259 H\n0.878459 0.283532 0.858259 H\n0.271001 0.804377 0.550390 H\n0.228999 0.804377 0.050390 H\n0.728999 0.195623 0.449610 H\n0.771001 0.195623 0.949610 H\n0.034529 0.150380 0.411331 H\n0.465471 0.150380 0.911331 H\n0.965471 0.849620 0.588669 H\n0.534529 0.849620 0.088669 H\n0.891380 0.047273 0.423523 H\n0.608620 0.047273 0.923523 H\n0.108620 0.952727 0.576477 H\n0.391380 0.952727 0.076477 H\n0.767482 0.390319 0.657805 H\n0.732518 0.390319 0.157805 H\n0.232518 0.609681 0.342195 H\n0.267482 0.609681 0.842195 H\n0.791485 0.141719 0.685257 H\n0.708515 0.141719 0.185257 H\n0.208515 0.858281 0.314743 H\n0.291485 0.858281 0.814743 H\n0.097194 0.566390 0.640072 H\n0.402806 0.566390 0.140072 H\n0.902806 0.433610 0.359928 H\n0.597194 0.433610 0.859928 H\n0.995977 0.351220 0.653726 H\n0.504023 0.351220 0.153726 H\n0.004023 0.648780 0.346274 H\n0.495977 0.648780 0.846274 H\n0.139380 0.339697 0.581081 H\n0.360620 0.339697 0.081081 H\n0.860620 0.660303 0.418919 H\n0.639380 0.660303 0.918919 H\n0.144908 0.334442 0.714934 H\n0.355092 0.334442 0.214935 H\n0.855092 0.665558 0.285066 H\n0.644908 0.665558 0.785066 H\n0.500000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.676689 0.811889 0.578200 S\n0.823311 0.811889 0.078200 S\n0.323311 0.188111 0.421800 S\n0.176689 0.188111 0.921800 S\n0.527802 0.836612 0.360214 N\n0.972198 0.836612 0.860214 N\n0.472198 0.163388 0.639786 N\n0.027802 0.163388 0.139786 N\n0.367168 0.755152 0.561660 N\n0.132832 0.755152 0.061660 N\n0.632832 0.244848 0.438340 N\n0.867168 0.244848 0.938340 N\n0.095712 0.400790 0.647086 N\n0.404288 0.400790 0.147086 N\n0.904288 0.599210 0.352914 N\n0.595712 0.599210 0.852914 N\n0.715747 0.882129 0.686566 O\n0.784253 0.882129 0.186566 O\n0.284253 0.117871 0.313434 O\n0.215747 0.117871 0.813434 O\n0.648791 0.574049 0.596695 O\n0.851209 0.574049 0.096695 O\n0.351209 0.425951 0.403305 O\n0.148791 0.425951 0.903305 O\n0.805107 0.835403 0.509905 O\n0.694893 0.835403 0.009905 O\n0.194893 0.164597 0.490095 O\n0.305107 0.164597 0.990095 O\n0.943428 0.155909 0.380484 O\n0.556572 0.155909 0.880484 O\n0.056572 0.844091 0.619516 O\n0.443428 0.844091 0.119516 O\n0.832086 0.283546 0.690104 O\n0.667914 0.283546 0.190104 O\n0.167914 0.716454 0.309896 O\n0.332086 0.716454 0.809896 O\n",
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"elements": [
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"O"
],
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"density": 1.8141082795837842,
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"volume_molar": 5.130667024370703,
"formula_full": "H56 Ru2 S4 N12 O20",
"formula_reduced": "H28RuS2(N3O5)2",
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"energy": -512.36915491,
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"spacegroup": 14
},
{
"id": "mp-1200714",
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{
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{
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{
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"structure_string": "Cs2 Nb6 Pb1 Cl18\n1.0\n9.362779 -4.850800 0.000000\n9.362779 4.850800 0.000000\n6.849608 0.000000 8.017154\nCs Nb Pb Cl\n2 6 1 18\ndirect\n0.723005 0.723005 0.723005 Cs\n0.276995 0.276995 0.276995 Cs\n0.579785 0.354175 0.700379 Nb\n0.354175 0.700379 0.579785 Nb\n0.700379 0.579785 0.354175 Nb\n0.645825 0.299621 0.420215 Nb\n0.420215 0.645825 0.299621 Nb\n0.299621 0.420215 0.645825 Nb\n0.000000 0.000000 0.000000 Pb\n0.905697 0.359246 0.233743 Cl\n0.829990 0.422164 0.564936 Cl\n0.766257 0.094303 0.640754 Cl\n0.094303 0.640754 0.766257 Cl\n0.676192 0.173122 0.958849 Cl\n0.233743 0.905697 0.359246 Cl\n0.435064 0.170010 0.577836 Cl\n0.640754 0.766257 0.094303 Cl\n0.577836 0.435064 0.170010 Cl\n0.041151 0.323808 0.826878 Cl\n0.564936 0.829990 0.422164 Cl\n0.359246 0.233743 0.905697 Cl\n0.958849 0.676192 0.173122 Cl\n0.170010 0.577836 0.435064 Cl\n0.826878 0.041151 0.323808 Cl\n0.422164 0.564936 0.829990 Cl\n0.173122 0.958849 0.676192 Cl\n0.323808 0.826878 0.041151 Cl\n",
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{
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"created_at": "2022-09-04T14:39:06.665869Z",
"structure_string": "Li4 B4 Ir4\n1.0\n0.000000 4.614286 5.257841\n3.094645 0.000000 5.257841\n3.094645 4.614286 0.000000\nLi B Ir\n4 4 4\ndirect\n0.125000 0.625000 0.625000 Li\n0.625000 0.625000 0.625000 Li\n0.625000 0.625000 0.125000 Li\n0.625000 0.125000 0.625000 Li\n0.426317 0.073683 0.426317 B\n0.176317 0.823683 0.176317 B\n0.073683 0.426317 0.073683 B\n0.823683 0.176317 0.823683 B\n0.383108 0.383108 0.116892 Ir\n0.866892 0.866892 0.133108 Ir\n0.133108 0.133108 0.866892 Ir\n0.116892 0.116892 0.383108 Ir\n",
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{
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"structure_string": "Sn2 H20 Br8 O10\n1.0\n5.194196 6.514404 0.000000\n-5.194196 6.514404 0.000000\n0.000000 2.233760 8.826455\nSn H Br O\n2 20 8 10\ndirect\n0.262995 0.737005 0.750000 Sn\n0.737005 0.262995 0.250000 Sn\n0.320446 0.475247 0.000712 H\n0.524753 0.679554 0.499288 H\n0.679554 0.524753 0.999288 H\n0.475247 0.320446 0.500712 H\n0.391218 0.395118 0.837836 H\n0.604882 0.608782 0.662164 H\n0.608782 0.604882 0.162164 H\n0.395118 0.391218 0.337836 H\n0.215709 0.595201 0.213641 H\n0.404799 0.784291 0.286359 H\n0.784291 0.404799 0.786359 H\n0.595201 0.215709 0.713641 H\n0.154494 0.427234 0.224349 H\n0.572766 0.845506 0.275651 H\n0.845506 0.572766 0.775651 H\n0.427234 0.154494 0.724349 H\n0.158912 0.892342 0.163555 H\n0.107658 0.841088 0.336445 H\n0.841088 0.107658 0.836445 H\n0.892342 0.158912 0.663555 H\n0.137157 0.577573 0.598486 Br\n0.422427 0.862843 0.901514 Br\n0.862843 0.422427 0.401514 Br\n0.577573 0.137157 0.098486 Br\n0.984734 0.783725 0.936089 Br\n0.216275 0.015266 0.563911 Br\n0.015266 0.216275 0.063911 Br\n0.783725 0.984734 0.436089 Br\n0.347323 0.496616 0.887268 O\n0.503384 0.652677 0.612732 O\n0.652677 0.503384 0.112732 O\n0.496616 0.347323 0.387268 O\n0.255112 0.476022 0.199592 O\n0.523978 0.744888 0.300408 O\n0.744888 0.523978 0.800408 O\n0.476022 0.255112 0.699592 O\n0.190833 0.809167 0.250000 O\n0.809167 0.190833 0.750000 O\n",
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}
]
}