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{
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{
"id": "mp-1195657",
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"structure_string": "Li4 Sb8 F28\n1.0\n4.906120 0.000000 0.000000\n0.000000 8.900484 0.000000\n0.000000 0.000000 14.674750\nLi Sb F\n4 8 28\ndirect\n0.868307 0.928955 0.250000 Li\n0.631693 0.428955 0.250000 Li\n0.131693 0.071045 0.750000 Li\n0.368307 0.571045 0.750000 Li\n0.312595 0.114025 0.398938 Sb\n0.187405 0.614025 0.101062 Sb\n0.687405 0.885975 0.898938 Sb\n0.812595 0.385975 0.601062 Sb\n0.687405 0.885975 0.601062 Sb\n0.812595 0.385975 0.898938 Sb\n0.312595 0.114025 0.101062 Sb\n0.187405 0.614025 0.398938 Sb\n0.617003 0.003532 0.342904 F\n0.882997 0.503532 0.157096 F\n0.382997 0.996468 0.842904 F\n0.117003 0.496468 0.657096 F\n0.382997 0.996468 0.657096 F\n0.117003 0.496468 0.842904 F\n0.617003 0.003532 0.157096 F\n0.882997 0.503532 0.342904 F\n0.452488 0.304030 0.346922 F\n0.047512 0.804030 0.153078 F\n0.547512 0.695970 0.846922 F\n0.952488 0.195970 0.653078 F\n0.547512 0.695970 0.653078 F\n0.952488 0.195970 0.846922 F\n0.452488 0.304030 0.153078 F\n0.047512 0.804030 0.346922 F\n0.593826 0.150958 0.498840 F\n0.906174 0.650958 0.001160 F\n0.406174 0.849042 0.998840 F\n0.093826 0.349042 0.501160 F\n0.406174 0.849042 0.501160 F\n0.093826 0.349042 0.998840 F\n0.593826 0.150958 0.001160 F\n0.906174 0.650958 0.498840 F\n0.146770 0.090227 0.250000 F\n0.353230 0.590227 0.250000 F\n0.853230 0.909773 0.750000 F\n0.646770 0.409773 0.750000 F\n",
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},
{
"id": "mp-556303",
"created_at": "2022-09-04T14:46:10.833535Z",
"structure_string": "Cu2 Bi4 Se8 O24\n1.0\n7.463053 0.000000 0.000000\n0.000000 8.180209 0.000000\n0.000000 3.813490 10.140452\nCu Bi Se O\n2 4 8 24\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.884841 0.747932 0.398876 Bi\n0.384841 0.752068 0.601124 Bi\n0.115159 0.252068 0.601124 Bi\n0.615159 0.247932 0.398876 Bi\n0.827918 0.855434 0.686666 Se\n0.165828 0.389122 0.869036 Se\n0.672082 0.355434 0.686666 Se\n0.334172 0.889122 0.869036 Se\n0.327918 0.644566 0.313334 Se\n0.172082 0.144566 0.313334 Se\n0.834172 0.610878 0.130964 Se\n0.665828 0.110878 0.130964 Se\n0.725811 0.021594 0.294931 O\n0.855199 0.420382 0.576921 O\n0.144801 0.579618 0.423079 O\n0.516780 0.305685 0.587595 O\n0.225811 0.478406 0.705069 O\n0.774189 0.521594 0.294931 O\n0.644801 0.920382 0.576921 O\n0.890295 0.812660 0.146733 O\n0.114976 0.940387 0.311484 O\n0.274189 0.978406 0.705069 O\n0.137811 0.825489 0.957470 O\n0.362189 0.325489 0.957470 O\n0.885024 0.059613 0.688516 O\n0.109705 0.187340 0.853267 O\n0.390295 0.687340 0.853267 O\n0.355199 0.079618 0.423079 O\n0.609705 0.312660 0.146733 O\n0.483220 0.694315 0.412405 O\n0.016780 0.194315 0.412405 O\n0.983220 0.805685 0.587595 O\n0.614976 0.559613 0.688516 O\n0.637811 0.674511 0.042530 O\n0.862189 0.174511 0.042530 O\n0.385024 0.440387 0.311484 O\n",
"nsites": 38,
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"elements": [
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"Se",
"O"
],
"chemical_system": "Bi-Cu-O-Se",
"density": 5.307454095740937,
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"volume": 619.0678341439606,
"volume_molar": 9.810825361061223,
"formula_full": "Cu2 Bi4 Se8 O24",
"formula_reduced": "CuBi2(SeO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -222.25978674,
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"updated_at": "2021-11-28T01:37:21.864000Z",
"spacegroup": 14
},
{
"id": "mp-1195519",
"created_at": "2022-09-04T14:46:10.960383Z",
"structure_string": "Rb4 Mo30 Se38\n1.0\n-4.957836 -8.583201 -0.002771\n4.954352 -8.581189 -0.000000\n0.004379 -5.718263 19.692691\nRb Mo Se\n4 30 38\ndirect\n0.886513 0.886532 0.340408 Rb\n0.386513 0.386547 0.840408 Rb\n0.113487 0.113468 0.659592 Rb\n0.613487 0.613453 0.159592 Rb\n0.685825 0.498155 0.442087 Mo\n0.498216 0.374198 0.442353 Mo\n0.374112 0.685411 0.442213 Mo\n0.185825 0.873934 0.942087 Mo\n0.874112 0.998265 0.942213 Mo\n0.998216 0.185233 0.942353 Mo\n0.314175 0.501845 0.557913 Mo\n0.501784 0.625802 0.557647 Mo\n0.625888 0.314589 0.557787 Mo\n0.814175 0.126066 0.057913 Mo\n0.125888 0.001735 0.057787 Mo\n0.001784 0.814767 0.057647 Mo\n0.778540 0.639483 0.633004 Mo\n0.639596 0.948945 0.632926 Mo\n0.948918 0.778589 0.633059 Mo\n0.278540 0.448973 0.133004 Mo\n0.448918 0.139435 0.133059 Mo\n0.139596 0.278533 0.132926 Mo\n0.221460 0.360517 0.366996 Mo\n0.360404 0.051055 0.367074 Mo\n0.051082 0.221411 0.366941 Mo\n0.721460 0.551027 0.866996 Mo\n0.551082 0.860565 0.866941 Mo\n0.860404 0.721467 0.867074 Mo\n0.906953 0.593111 0.749990 Mo\n0.593047 0.750055 0.750010 Mo\n0.750000 0.907029 0.750000 Mo\n0.406953 0.249945 0.249990 Mo\n0.250000 0.092971 0.250000 Mo\n0.093047 0.406889 0.250010 Mo\n0.805807 0.446452 0.549324 Se\n0.446152 0.198541 0.549459 Se\n0.198210 0.805670 0.549469 Se\n0.305807 0.698417 0.049324 Se\n0.698210 0.946652 0.049469 Se\n0.946152 0.305847 0.049459 Se\n0.194193 0.553548 0.450676 Se\n0.553848 0.801459 0.450541 Se\n0.801790 0.194330 0.450531 Se\n0.694193 0.301583 0.950676 Se\n0.301791 0.053348 0.950531 Se\n0.053848 0.694153 0.950541 Se\n0.921520 0.527917 0.356917 Se\n0.527946 0.193685 0.356954 Se\n0.193640 0.921388 0.356921 Se\n0.421520 0.693646 0.856917 Se\n0.693640 0.028050 0.856921 Se\n0.027946 0.421415 0.856954 Se\n0.078480 0.472083 0.643083 Se\n0.472054 0.806315 0.643046 Se\n0.806360 0.078612 0.643079 Se\n0.578480 0.306354 0.143083 Se\n0.306360 0.971950 0.143079 Se\n0.972054 0.578585 0.143046 Se\n0.750000 0.446617 0.750000 Se\n0.446634 0.053440 0.750003 Se\n0.053366 0.750077 0.749997 Se\n0.250000 0.553383 0.250000 Se\n0.553366 0.946560 0.249997 Se\n0.946634 0.249923 0.250003 Se\n0.553771 0.553826 0.339288 Se\n0.053771 0.053115 0.839288 Se\n0.446229 0.446174 0.660712 Se\n0.946229 0.946885 0.160712 Se\n0.823514 0.823345 0.529614 Se\n0.323514 0.323527 0.029614 Se\n0.176486 0.176655 0.470386 Se\n0.676486 0.676473 0.970386 Se\n",
"nsites": 72,
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"elements": [
"Rb",
"Mo",
"Se"
],
"chemical_system": "Mo-Rb-Se",
"density": 6.1657325887664935,
"density_atomic": 0.04297730862925768,
"volume": 1675.3026724196623,
"volume_molar": 14.012372929049134,
"formula_full": "Rb4 Mo30 Se38",
"formula_reduced": "Rb2Mo15Se19",
"formula_anonymous": "A2B15C19",
"energy": -523.60029757,
"energy_per_atom": -7.272226355138888,
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"updated_at": "2021-11-28T01:37:25.318000Z",
"spacegroup": 167
},
{
"id": "mp-1221857",
"created_at": "2022-09-04T14:46:10.962825Z",
"structure_string": "Mn4 Fe1 O5\n1.0\n-1.586194 1.586194 11.040724\n1.586194 -1.586194 11.040724\n1.586194 1.586194 -11.040724\nMn Fe O\n4 1 5\ndirect\n0.402895 0.402895 0.000000 Mn\n0.801042 0.801042 0.000000 Mn\n0.198958 0.198958 0.000000 Mn\n0.597105 0.597105 0.000000 Mn\n0.000000 0.000000 0.000000 Fe\n0.095950 0.095950 0.000000 O\n0.500000 0.500000 0.000000 O\n0.904050 0.904050 0.000000 O\n0.300526 0.300526 0.000000 O\n0.699474 0.699474 0.000000 O\n",
"nsites": 10,
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"elements": [
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Mn-O",
"density": 5.314147340310607,
"density_atomic": 0.08999737654252242,
"volume": 111.1143500419165,
"volume_molar": 6.691462564083331,
"formula_full": "Mn4 Fe1 O5",
"formula_reduced": "Mn4FeO5",
"formula_anonymous": "AB4C5",
"energy": -88.23344133,
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"updated_at": "2021-11-28T01:37:23.471000Z",
"spacegroup": 139
},
{
"id": "mp-1027820",
"created_at": "2022-09-04T14:46:10.983961Z",
"structure_string": "Mg14 V1 Cu1\n1.0\n6.248826 -0.000000 -0.000000\n-3.124413 5.411641 0.000000\n0.000000 0.000000 9.993109\nMg V Cu\n14 1 1\ndirect\n0.164888 0.832444 0.125000 Mg\n0.170384 0.835191 0.625000 Mg\n0.667556 0.335112 0.125000 Mg\n0.664809 0.329616 0.625000 Mg\n0.667556 0.832444 0.125000 Mg\n0.664809 0.835191 0.625000 Mg\n0.326872 0.173128 0.371462 Mg\n0.326872 0.173128 0.878538 Mg\n0.326872 0.653744 0.371462 Mg\n0.326872 0.653744 0.878538 Mg\n0.846256 0.173128 0.371462 Mg\n0.846256 0.173128 0.878538 Mg\n0.833333 0.666667 0.377159 Mg\n0.833333 0.666667 0.872841 Mg\n0.166667 0.333333 0.625000 V\n0.166667 0.333333 0.125000 Cu\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.2346058584176722,
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"volume": 337.931001001701,
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"formula_full": "Mg14 V1 Cu1",
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"spacegroup": 187
},
{
"id": "mp-615833",
"created_at": "2022-09-04T14:46:10.985991Z",
"structure_string": "Cs8 Sb4 Cl24\n1.0\n-5.371693 5.371693 10.812789\n5.371693 -5.371693 10.812789\n5.371693 5.371693 -10.812789\nCs Sb Cl\n8 4 24\ndirect\n0.650369 0.625000 0.525369 Cs\n0.875000 0.349631 0.974631 Cs\n0.099631 0.125000 0.474631 Cs\n0.375000 0.900369 0.025369 Cs\n0.099631 0.625000 0.974631 Cs\n0.875000 0.900369 0.525369 Cs\n0.375000 0.349631 0.474631 Cs\n0.650369 0.125000 0.025369 Cs\n0.250000 0.750000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.750000 0.250000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.122799 0.122799 0.000000 Cl\n0.476584 0.749078 0.727506 Cl\n0.872799 0.372799 0.500000 Cl\n0.002113 0.255001 0.747113 Cl\n0.877201 0.877201 0.000000 Cl\n0.250922 0.978428 0.727506 Cl\n0.273416 0.500922 0.772494 Cl\n0.499078 0.271572 0.772494 Cl\n0.499078 0.726584 0.227506 Cl\n0.507888 0.255001 0.252887 Cl\n0.005001 0.757888 0.752887 Cl\n0.250922 0.523416 0.272494 Cl\n0.137139 0.637139 0.500000 Cl\n0.728428 0.500922 0.227506 Cl\n0.242112 0.994999 0.247113 Cl\n0.744999 0.997887 0.252887 Cl\n0.747887 0.994999 0.752887 Cl\n0.627201 0.127201 0.500000 Cl\n0.387139 0.387139 0.000000 Cl\n0.612861 0.612861 0.000000 Cl\n0.744999 0.492112 0.747113 Cl\n0.021572 0.749078 0.272494 Cl\n0.005001 0.252113 0.247113 Cl\n0.362861 0.862861 0.500000 Cl\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "Cl-Cs-Sb",
"density": 3.1948414950994515,
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"volume": 1248.0158124093225,
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"formula_full": "Cs8 Sb4 Cl24",
"formula_reduced": "Cs2SbCl6",
"formula_anonymous": "AB2C6",
"energy": -132.21857717,
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"updated_at": "2021-11-28T01:37:19.642000Z",
"spacegroup": 141
},
{
"id": "mp-695545",
"created_at": "2022-09-04T14:46:11.060461Z",
"structure_string": "Ta1 Ti9 Al3 Zn23 O48\n1.0\n6.016884 0.000000 0.000000\n-2.998961 -5.257593 0.000000\n0.020763 0.347539 -29.521086\nTa Ti Al Zn O\n1 9 3 23 48\ndirect\n0.990188 0.498295 0.563343 Ta\n0.167570 0.833217 0.895826 Ti\n0.667084 0.833355 0.896690 Ti\n0.834938 0.166699 0.729472 Ti\n0.336160 0.168442 0.730619 Ti\n0.348459 0.668590 0.477687 Ti\n0.157378 0.833279 0.393316 Ti\n0.840202 0.163675 0.231320 Ti\n0.493189 0.503002 0.060430 Ti\n0.665775 0.333167 0.145955 Ti\n0.667382 0.835030 0.394141 Al\n0.333102 0.166512 0.229062 Al\n0.999840 0.499818 0.063337 Al\n0.002826 0.983768 0.002511 Zn\n0.675333 0.350030 0.958533 Zn\n0.167275 0.333431 0.896106 Zn\n0.323077 0.663410 0.979839 Zn\n0.342099 0.682743 0.789908 Zn\n0.832875 0.666243 0.729537 Zn\n0.998147 0.999481 0.812854 Zn\n0.659296 0.317960 0.835985 Zn\n0.024880 0.017253 0.625586 Zn\n0.496843 0.999078 0.563389 Zn\n0.655445 0.332629 0.646775 Zn\n0.494704 0.495943 0.563559 Zn\n0.323150 0.653911 0.668752 Zn\n0.673188 0.340284 0.455461 Zn\n0.161371 0.332836 0.393743 Zn\n0.332051 0.683825 0.291105 Zn\n0.988065 0.990089 0.497667 Zn\n0.837551 0.667345 0.230306 Zn\n0.002180 0.001157 0.312196 Zn\n0.665503 0.315695 0.333100 Zn\n0.003221 0.012715 0.125200 Zn\n0.496836 0.999620 0.061617 Zn\n0.330481 0.654065 0.166668 Zn\n0.025514 0.528476 0.933471 O\n0.499340 0.531028 0.935049 O\n0.346528 0.691860 0.858424 O\n0.491519 0.986815 0.932793 O\n0.695516 0.864180 0.767334 O\n0.838541 0.679817 0.859833 O\n0.988093 0.975030 0.933988 O\n0.831388 0.135461 0.858444 O\n0.166321 0.862862 0.767454 O\n0.012049 0.024878 0.692799 O\n0.158154 0.321579 0.766115 O\n0.303146 0.136295 0.858032 O\n0.370824 0.185372 0.602016 O\n0.505186 0.013991 0.693813 O\n0.654047 0.309659 0.767578 O\n0.494007 0.472481 0.692619 O\n0.850521 0.191275 0.599277 O\n0.685140 0.344862 0.522534 O\n0.849785 0.664268 0.600578 O\n0.964190 0.466698 0.690626 O\n0.039092 0.537408 0.436725 O\n0.166624 0.362756 0.517050 O\n0.314596 0.656377 0.600213 O\n0.166200 0.803513 0.519214 O\n0.503159 0.539700 0.435203 O\n0.348059 0.685920 0.359891 O\n0.490259 0.968305 0.435041 O\n0.628337 0.816459 0.519167 O\n0.683867 0.864619 0.265747 O\n0.837477 0.675546 0.359989 O\n0.981696 0.976277 0.430708 O\n0.829318 0.126094 0.357655 O\n0.170857 0.875371 0.266176 O\n0.017261 0.024770 0.192787 O\n0.161744 0.324131 0.264084 O\n0.316430 0.136252 0.359042 O\n0.369232 0.200272 0.105008 O\n0.512423 0.030923 0.187958 O\n0.501679 0.461425 0.189086 O\n0.652212 0.312887 0.264031 O\n0.831209 0.204643 0.102798 O\n0.681564 0.354041 0.027780 O\n0.964046 0.466328 0.186689 O\n0.820101 0.635607 0.103886 O\n0.170102 0.342447 0.028145 O\n0.317048 0.641639 0.099188 O\n0.161277 0.791690 0.026774 O\n0.646657 0.801122 0.025599 O\n",
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"elements": [
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],
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