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{
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{
"id": "mp-1043316",
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"structure_string": "Ni2 Ge4 O12\n1.0\n4.386702 4.955783 0.000000\n-4.386702 4.955783 0.000000\n0.000000 1.874772 5.216237\nNi Ge O\n2 4 12\ndirect\n0.080955 0.919045 0.750000 Ni\n0.919045 0.080955 0.250000 Ni\n0.204151 0.390109 0.766353 Ge\n0.609891 0.795849 0.733647 Ge\n0.795849 0.609891 0.233647 Ge\n0.390109 0.204151 0.266353 Ge\n0.391578 0.346529 0.493557 O\n0.653471 0.608422 0.006443 O\n0.608422 0.653471 0.506443 O\n0.346529 0.391578 0.993557 O\n0.637828 0.070334 0.196702 O\n0.929666 0.362172 0.303298 O\n0.362172 0.929666 0.803298 O\n0.070334 0.637828 0.696702 O\n0.019113 0.189348 0.874574 O\n0.810652 0.980887 0.625426 O\n0.980887 0.810652 0.125426 O\n0.189348 0.019113 0.374574 O\n",
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{
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"updated_at": "2021-11-28T01:37:00.034000Z",
"spacegroup": 139
},
{
"id": "mp-1191018",
"created_at": "2022-09-04T14:45:29.166473Z",
"structure_string": "Tb8 Rh5 C12\n1.0\n0.000000 3.587140 0.000000\n0.479027 0.000000 -7.436292\n-14.002570 -1.793570 0.000000\nTb Rh C\n8 5 12\ndirect\n0.293878 0.883609 0.587756 Tb\n0.706122 0.116391 0.412244 Tb\n0.300669 0.390699 0.601338 Tb\n0.699331 0.609301 0.398662 Tb\n0.411874 0.171759 0.823747 Tb\n0.588126 0.828241 0.176253 Tb\n0.453064 0.703340 0.906127 Tb\n0.546936 0.296660 0.093873 Tb\n0.000000 0.000000 0.000000 Rh\n0.109648 0.491042 0.219297 Rh\n0.890352 0.508958 0.780703 Rh\n0.116812 0.127713 0.233624 Rh\n0.883188 0.872287 0.766376 Rh\n0.022696 0.755681 0.045391 C\n0.977304 0.244319 0.954609 C\n0.047958 0.614700 0.095916 C\n0.952042 0.385300 0.904084 C\n0.168174 0.347411 0.336347 C\n0.831826 0.652589 0.663653 C\n0.216178 0.364951 0.432355 C\n0.783822 0.635049 0.567645 C\n0.158835 0.875238 0.317670 C\n0.841165 0.124762 0.682330 C\n0.206986 0.869270 0.413972 C\n0.793014 0.130730 0.586028 C\n",
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"density": 8.580391442986107,
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"volume": 373.5188415909662,
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"formula_full": "Tb8 Rh5 C12",
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"energy": -194.19285523,
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"spacegroup": 12
},
{
"id": "mp-1207555",
"created_at": "2022-09-04T14:45:29.212642Z",
"structure_string": "Zn2 As4 Pb4 O18\n1.0\n5.870929 0.000000 0.000000\n0.000000 8.154780 0.000000\n0.000000 3.635789 8.394015\nZn As Pb O\n2 4 4 18\ndirect\n0.500000 0.000000 0.000000 Zn\n0.000000 0.000000 0.000000 Zn\n0.250000 0.020671 0.349458 As\n0.750000 0.979329 0.650542 As\n0.250000 0.578594 0.164590 As\n0.750000 0.421406 0.835410 As\n0.250000 0.726658 0.735886 Pb\n0.750000 0.273342 0.264114 Pb\n0.250000 0.298390 0.646732 Pb\n0.750000 0.701610 0.353268 Pb\n0.250000 0.543216 0.992521 O\n0.750000 0.456784 0.007479 O\n0.250000 0.137678 0.463148 O\n0.750000 0.862322 0.536852 O\n0.250000 0.150637 0.908252 O\n0.750000 0.849363 0.091748 O\n0.250000 0.790952 0.468460 O\n0.750000 0.209048 0.531540 O\n0.250000 0.800004 0.135753 O\n0.750000 0.199996 0.864247 O\n0.491681 0.484980 0.278742 O\n0.508319 0.515020 0.721258 O\n0.991681 0.515020 0.721258 O\n0.008319 0.484980 0.278742 O\n0.994920 0.926622 0.771240 O\n0.005080 0.073378 0.228760 O\n0.494920 0.073378 0.228760 O\n0.505080 0.926622 0.771240 O\n",
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"nelements": 4,
"elements": [
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"As",
"Pb",
"O"
],
"chemical_system": "As-O-Pb-Zn",
"density": 6.3934166586153225,
"density_atomic": 0.06967375434932602,
"volume": 401.8729902168801,
"volume_molar": 8.643341838314837,
"formula_full": "Zn2 As4 Pb4 O18",
"formula_reduced": "ZnAs2Pb2O9",
"formula_anonymous": "AB2C2D9",
"energy": -168.87648539000003,
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"updated_at": "2021-11-28T01:37:00.822000Z",
"spacegroup": 11
},
{
"id": "mp-753106",
"created_at": "2022-09-04T14:45:29.220833Z",
"structure_string": "Li4 Fe3 Co5 O16\n1.0\n2.931070 0.000000 0.000000\n0.000000 5.160830 0.000000\n0.000000 1.330951 19.136738\nLi Fe Co O\n4 3 5 16\ndirect\n0.000000 0.249794 0.746487 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.750206 0.253513 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.876464 0.871289 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.123536 0.128711 Fe\n0.500000 0.252615 0.254341 Co\n0.000000 0.374582 0.377186 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.625418 0.622814 Co\n0.500000 0.747385 0.745659 Co\n0.500000 0.279272 0.064125 O\n0.000000 0.399467 0.201596 O\n0.000000 0.354056 0.553293 O\n0.000000 0.600533 0.798404 O\n0.500000 0.523853 0.313986 O\n0.500000 0.476147 0.686014 O\n0.500000 0.720728 0.935875 O\n0.000000 0.645944 0.446707 O\n0.000000 0.841307 0.058401 O\n0.500000 0.774326 0.558693 O\n0.500000 0.021165 0.805394 O\n0.500000 0.978835 0.194606 O\n0.000000 0.893758 0.692042 O\n0.000000 0.158693 0.941599 O\n0.000000 0.106242 0.307958 O\n0.500000 0.225674 0.441307 O\n",
"nsites": 28,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Fe-Li-O",
"density": 4.279059153673036,
"density_atomic": 0.09672625570602543,
"volume": 289.4767278607248,
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"formula_full": "Li4 Fe3 Co5 O16",
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"formula_anonymous": "A3B4C5D16",
"energy": -190.57522277,
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"spacegroup": 10
},
{
"id": "mp-862759",
"created_at": "2022-09-04T14:45:29.223951Z",
"structure_string": "Pr1 Mg1 Zn2\n1.0\n0.000000 3.510802 3.510802\n3.510802 0.000000 3.510802\n3.510802 3.510802 0.000000\nPr Mg Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Zn\n0.250000 0.250000 0.250000 Zn\n",
"nsites": 4,
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"elements": [
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],
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"density": 5.679848728371351,
"density_atomic": 0.04621798256306195,
"volume": 86.54639986810794,
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"formula_full": "Pr1 Mg1 Zn2",
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"energy": -10.2632397,
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"updated_at": "2021-11-28T01:37:02.689000Z",
"spacegroup": 225
},
{
"id": "mp-851357",
"created_at": "2022-09-04T14:45:29.170182Z",
"structure_string": "Fe14 S7\n1.0\n1.501676 4.888452 0.000000\n-1.501676 4.888452 0.000000\n0.000000 2.138456 17.716170\nFe S\n14 7\ndirect\n0.464890 0.464890 0.148537 Fe\n0.293157 0.293157 0.054919 Fe\n0.042071 0.042071 0.381102 Fe\n0.894801 0.894801 0.256809 Fe\n0.320733 0.320733 0.411781 Fe\n0.609080 0.609080 0.249345 Fe\n0.735198 0.735198 0.553322 Fe\n0.469617 0.469617 0.521946 Fe\n0.168560 0.168560 0.694580 Fe\n0.880130 0.880130 0.670795 Fe\n0.587803 0.587803 0.838900 Fe\n0.304580 0.304580 0.811984 Fe\n0.004769 0.004769 0.987477 Fe\n0.735494 0.735494 0.940963 Fe\n0.626769 0.626769 0.056353 S\n0.244021 0.244021 0.184874 S\n0.719990 0.719990 0.348253 S\n0.132552 0.132552 0.490749 S\n0.545920 0.545920 0.634011 S\n0.976636 0.976636 0.778843 S\n0.397991 0.397991 0.924933 S\n",
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{
"id": "mp-1023281",
"created_at": "2022-09-04T14:45:29.188957Z",
"structure_string": "Mg12 Al2 Sb2\n1.0\n5.248701 0.000000 0.000000\n0.000000 6.200329 0.000000\n0.000000 0.000000 10.942981\nMg Al Sb\n12 2 2\ndirect\n0.000000 0.248432 0.083291 Mg\n0.000000 0.751568 0.083291 Mg\n0.000000 0.000000 0.332425 Mg\n0.500000 0.746612 0.413501 Mg\n0.500000 0.253388 0.413501 Mg\n0.500000 0.000000 0.167786 Mg\n0.000000 0.748432 0.583291 Mg\n0.000000 0.251568 0.583291 Mg\n0.000000 0.500000 0.832425 Mg\n0.500000 0.246612 0.913501 Mg\n0.500000 0.753388 0.913501 Mg\n0.500000 0.500000 0.667786 Mg\n0.000000 0.500000 0.341186 Al\n0.000000 0.000000 0.841186 Al\n0.500000 0.500000 0.165019 Sb\n0.500000 0.000000 0.665019 Sb\n",
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"formula_full": "Mg12 Al2 Sb2",
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{
"id": "mp-1176476",
"created_at": "2022-09-04T14:45:29.210442Z",
"structure_string": "Mn6 O8 F4\n1.0\n4.607121 0.000000 0.000000\n0.000000 5.527504 0.000000\n0.000000 0.439484 7.679309\nMn O F\n6 8 4\ndirect\n0.469603 0.667430 0.840195 Mn\n0.530397 0.332570 0.159805 Mn\n0.500000 0.000000 0.500000 Mn\n0.969603 0.832570 0.159805 Mn\n0.000000 0.500000 0.500000 Mn\n0.030397 0.167430 0.840195 Mn\n0.809184 0.797160 0.392132 O\n0.809603 0.129312 0.059762 O\n0.690397 0.629312 0.059762 O\n0.690816 0.297160 0.392132 O\n0.309184 0.702840 0.607868 O\n0.309603 0.370688 0.940238 O\n0.190816 0.202840 0.607868 O\n0.190397 0.870688 0.940238 O\n0.793105 0.461743 0.746279 F\n0.706895 0.961743 0.746279 F\n0.293105 0.038257 0.253721 F\n0.206895 0.538257 0.253721 F\n",
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"elements": [
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"volume": 195.56035960304575,
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"formula_full": "Mn6 O8 F4",
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{
"id": "mp-1103513",
"created_at": "2022-09-04T14:45:29.391774Z",
"structure_string": "Li3 Mg8 Si4\n1.0\n6.575961 0.000000 0.000000\n0.000000 6.575961 0.000000\n0.000000 0.000000 6.575961\nLi Mg Si\n3 8 4\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.254064 0.254064 0.254064 Mg\n0.745936 0.745936 0.254064 Mg\n0.745936 0.254064 0.745936 Mg\n0.254064 0.745936 0.745936 Mg\n0.254064 0.254064 0.745936 Mg\n0.745936 0.745936 0.745936 Mg\n0.745936 0.254064 0.254064 Mg\n0.254064 0.745936 0.254064 Mg\n0.000000 0.000000 0.000000 Si\n0.000000 0.500000 0.500000 Si\n0.500000 0.000000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n",
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"volume": 284.3660114842143,
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{
"id": "mp-1227433",
"created_at": "2022-09-04T14:45:29.431379Z",
"structure_string": "Ba1 Sr1 Y1 Cu4 O8\n1.0\n1.947042 -13.624754 0.000000\n1.947042 13.624754 0.000000\n0.000000 0.000000 3.840315\nBa Sr Y Cu O\n1 1 1 4 8\ndirect\n0.636465 0.363535 0.500000 Ba\n0.365322 0.634678 0.500000 Sr\n0.499145 0.500855 0.500000 Y\n0.213285 0.786715 0.000000 Cu\n0.788939 0.211061 0.000000 Cu\n0.061618 0.938382 0.000000 Cu\n0.936607 0.063393 0.000000 Cu\n0.145170 0.854830 0.000000 O\n0.856758 0.143242 0.000000 O\n0.551703 0.448297 0.000000 O\n0.444966 0.555034 0.000000 O\n0.051464 0.948536 0.500000 O\n0.945797 0.054203 0.500000 O\n0.719436 0.280564 0.000000 O\n0.283325 0.716675 0.000000 O\n",
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"volume_molar": 8.180135114768479,
"formula_full": "Ba1 Sr1 Y1 Cu4 O8",
"formula_reduced": "BaSrY(CuO2)4",
"formula_anonymous": "ABCD4E8",
"energy": -96.97731815,
"energy_per_atom": -6.465154543333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.48131815,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003177,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.848000Z",
"spacegroup": 38
},
{
"id": "mp-1073745",
"created_at": "2022-09-04T14:45:29.194882Z",
"structure_string": "Mg6 Si6\n1.0\n4.309887 0.000000 0.000000\n0.000000 5.438700 0.000000\n0.000000 0.123683 9.504367\nMg Si\n6 6\ndirect\n0.250000 0.657593 0.568269 Mg\n0.250000 0.894058 0.879406 Mg\n0.750000 0.105942 0.120594 Mg\n0.250000 0.589515 0.236831 Mg\n0.750000 0.410485 0.763169 Mg\n0.750000 0.342407 0.431731 Mg\n0.750000 0.838627 0.402929 Si\n0.250000 0.389120 0.958389 Si\n0.250000 0.161373 0.597071 Si\n0.750000 0.925835 0.663622 Si\n0.250000 0.074165 0.336378 Si\n0.750000 0.610880 0.041611 Si\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.3429806723451483,
"density_atomic": 0.0538638089413079,
"volume": 222.78409633220826,
"volume_molar": 11.180309893349651,
"formula_full": "Mg6 Si6",
"formula_reduced": "MgSi",
"formula_anonymous": "AB",
"energy": -40.61680665,
"energy_per_atom": -3.3847338875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.04280665,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003315,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.449000Z",
"spacegroup": 11
}
]
}