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{
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{
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"structure_string": "Ca8 Si4 O16\n1.0\n5.392976 0.000000 0.000000\n0.000000 6.976925 0.000000\n0.000000 0.362332 9.898486\nCa Si O\n8 4 16\ndirect\n0.002396 0.791657 0.157656 Ca\n0.997604 0.208343 0.842344 Ca\n0.000000 0.500000 0.500000 Ca\n0.000000 0.000000 0.500000 Ca\n0.502396 0.208343 0.342344 Ca\n0.497604 0.791657 0.657656 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.000000 Ca\n0.000433 0.279464 0.171673 Si\n0.999567 0.720536 0.828327 Si\n0.499567 0.279464 0.671673 Si\n0.500433 0.720536 0.328327 Si\n0.952017 0.238967 0.336631 O\n0.047983 0.761033 0.663369 O\n0.118507 0.512354 0.871837 O\n0.149484 0.890004 0.907658 O\n0.297615 0.248211 0.132358 O\n0.350516 0.890004 0.407658 O\n0.202385 0.248211 0.632358 O\n0.381493 0.512354 0.371837 O\n0.452017 0.761033 0.163369 O\n0.547983 0.238967 0.836631 O\n0.618507 0.487646 0.628163 O\n0.797615 0.751789 0.367642 O\n0.649484 0.109996 0.592342 O\n0.702385 0.751789 0.867642 O\n0.850516 0.109996 0.092342 O\n0.881493 0.487646 0.128163 O\n",
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"formula_full": "Ca8 Si4 O16",
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{
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"created_at": "2022-09-04T14:42:20.057979Z",
"structure_string": "Co8 O12 F4\n1.0\n4.431902 -0.141963 0.006360\n-0.141978 4.431867 -0.006366\n0.016415 -0.016386 12.067184\nCo O F\n8 12 4\ndirect\n0.466225 0.533783 0.628023 Co\n0.533867 0.466124 0.371916 Co\n0.999951 0.000049 0.999999 Co\n0.000046 0.999955 0.500093 Co\n0.998054 0.001942 0.249165 Co\n0.001992 0.998013 0.750870 Co\n0.528739 0.471260 0.121105 Co\n0.471331 0.528670 0.878927 Co\n0.180046 0.819943 0.625166 O\n0.192274 0.807725 0.879491 O\n0.807674 0.192331 0.120473 O\n0.819969 0.180041 0.374897 O\n0.305349 0.305414 0.999955 O\n0.292544 0.292545 0.500023 O\n0.694584 0.694653 0.999954 O\n0.707447 0.707462 0.500026 O\n0.318920 0.281561 0.242170 O\n0.281489 0.318856 0.757770 O\n0.718433 0.681081 0.242169 O\n0.681142 0.718520 0.757769 O\n0.224634 0.775362 0.125036 F\n0.218840 0.781154 0.370931 F\n0.781167 0.218836 0.629177 F\n0.775284 0.224721 0.874893 F\n",
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{
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"structure_string": "Tm4 Fe34 C6\n1.0\n0.000000 0.000000 -8.327958\n-4.299602 -7.447128 0.000000\n-4.299602 7.447128 0.000000\nTm Fe C\n4 34 6\ndirect\n0.750000 0.666667 0.333333 Tm\n0.250000 0.333333 0.666667 Tm\n0.750000 0.000000 0.000000 Tm\n0.250000 0.000000 0.000000 Tm\n0.750000 0.622037 0.674182 Fe\n0.250000 0.377963 0.325818 Fe\n0.750000 0.052145 0.377963 Fe\n0.250000 0.947855 0.325818 Fe\n0.250000 0.947855 0.622037 Fe\n0.750000 0.052145 0.674182 Fe\n0.750000 0.325818 0.947855 Fe\n0.250000 0.674182 0.622037 Fe\n0.250000 0.674182 0.052145 Fe\n0.750000 0.325818 0.377963 Fe\n0.250000 0.377963 0.052145 Fe\n0.750000 0.622037 0.947855 Fe\n0.393213 0.666667 0.333333 Fe\n0.606787 0.333333 0.666667 Fe\n0.893213 0.333333 0.666667 Fe\n0.106787 0.666667 0.333333 Fe\n0.979995 0.832054 0.167946 Fe\n0.020005 0.167946 0.832054 Fe\n0.979995 0.335892 0.167946 Fe\n0.479995 0.167946 0.832054 Fe\n0.020005 0.664108 0.832054 Fe\n0.520005 0.832054 0.167946 Fe\n0.979995 0.832054 0.664108 Fe\n0.479995 0.664108 0.832054 Fe\n0.020005 0.167946 0.335892 Fe\n0.520005 0.335892 0.167946 Fe\n0.479995 0.167946 0.335892 Fe\n0.520005 0.832054 0.664108 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.750000 0.834549 0.165451 C\n0.250000 0.165451 0.834549 C\n0.750000 0.330903 0.165451 C\n0.250000 0.669097 0.834549 C\n0.750000 0.834549 0.669097 C\n0.250000 0.165451 0.330903 C\n",
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{
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"structure_string": "Ba2 Pd2 F8\n1.0\n-3.140705 3.140705 5.527886\n3.140705 -3.140705 5.527886\n3.140705 3.140705 -5.527886\nBa Pd F\n2 2 8\ndirect\n0.250000 0.250000 0.000000 Ba\n0.750000 0.750000 0.000000 Ba\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.967262 0.467262 0.178448 F\n0.711186 0.211186 0.178448 F\n0.032738 0.532738 0.821552 F\n0.532738 0.711186 0.500000 F\n0.288814 0.788814 0.821552 F\n0.788814 0.967262 0.500000 F\n0.467262 0.288814 0.500000 F\n0.211186 0.032738 0.500000 F\n",
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{
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{
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"structure_string": "Sr2 Ga24 O38\n1.0\n2.937904 -5.088598 0.000000\n2.937904 5.088598 0.000000\n0.000000 0.000000 23.132975\nSr Ga O\n2 24 38\ndirect\n0.333333 0.666667 0.749231 Sr\n0.666667 0.333333 0.249231 Sr\n0.168998 0.831002 0.890999 Ga\n0.167688 0.832312 0.609756 Ga\n0.333333 0.666667 0.027439 Ga\n0.333333 0.666667 0.189439 Ga\n0.333333 0.666667 0.310086 Ga\n0.167688 0.335376 0.609756 Ga\n0.000000 0.000000 0.000301 Ga\n0.000000 0.000000 0.257190 Ga\n0.000000 0.000000 0.757190 Ga\n0.333333 0.666667 0.472959 Ga\n0.000000 0.000000 0.500301 Ga\n0.168998 0.337996 0.890999 Ga\n0.664624 0.832312 0.609756 Ga\n0.662004 0.831002 0.890999 Ga\n0.335376 0.167688 0.109756 Ga\n0.337996 0.168998 0.390999 Ga\n0.831002 0.662004 0.390999 Ga\n0.832312 0.664624 0.109756 Ga\n0.666667 0.333333 0.689439 Ga\n0.666667 0.333333 0.810086 Ga\n0.666667 0.333333 0.972959 Ga\n0.666667 0.333333 0.527439 Ga\n0.832312 0.167688 0.109756 Ga\n0.831002 0.168998 0.390999 Ga\n0.155750 0.844250 0.052198 O\n0.155164 0.844836 0.447195 O\n0.010001 0.505001 0.849871 O\n0.009492 0.504746 0.650341 O\n0.181944 0.818056 0.250559 O\n0.333333 0.666667 0.944888 O\n0.000000 0.000000 0.148807 O\n0.155750 0.311500 0.052198 O\n0.181944 0.363887 0.250559 O\n0.000000 0.000000 0.648807 O\n0.333333 0.666667 0.555180 O\n0.155164 0.310328 0.447195 O\n0.495254 0.990508 0.650341 O\n0.000000 0.000000 0.349679 O\n0.494999 0.989999 0.849871 O\n0.000000 0.000000 0.849679 O\n0.636113 0.818056 0.250559 O\n0.311500 0.155750 0.552198 O\n0.310328 0.155164 0.947195 O\n0.495254 0.504746 0.650341 O\n0.494999 0.505001 0.849871 O\n0.504746 0.495254 0.150341 O\n0.505001 0.494999 0.349871 O\n0.688500 0.844250 0.052198 O\n0.689672 0.844836 0.447195 O\n0.363887 0.181944 0.750559 O\n0.504746 0.009492 0.150341 O\n0.505001 0.010001 0.349871 O\n0.666667 0.333333 0.055180 O\n0.666667 0.333333 0.444888 O\n0.844836 0.689672 0.947195 O\n0.844250 0.688500 0.552198 O\n0.818056 0.636113 0.750559 O\n0.818056 0.181944 0.750559 O\n0.990508 0.495254 0.150341 O\n0.989999 0.494999 0.349871 O\n0.844836 0.155164 0.947195 O\n0.844250 0.155750 0.552198 O\n",
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{
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{
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"created_at": "2022-09-04T14:42:20.120685Z",
"structure_string": "Na1 Al11 O17\n1.0\n11.448663 -2.826280 0.000000\n11.448663 2.826280 0.000000\n10.750952 0.000000 4.845284\nNa Al O\n1 11 17\ndirect\n0.827898 0.827898 0.827898 Na\n0.591620 0.096206 0.096206 Al\n0.999863 0.999863 0.999863 Al\n0.096206 0.096206 0.591620 Al\n0.096206 0.591620 0.096206 Al\n0.450417 0.450417 0.450417 Al\n0.549871 0.549871 0.549871 Al\n0.349975 0.349975 0.349975 Al\n0.649407 0.649407 0.649407 Al\n0.904471 0.405732 0.904471 Al\n0.904471 0.904471 0.405732 Al\n0.405732 0.904471 0.904471 Al\n0.296463 0.296463 0.296463 O\n0.095325 0.095325 0.095325 O\n0.810331 0.278481 0.810331 O\n0.719540 0.190775 0.190775 O\n0.602114 0.089925 0.602114 O\n0.906747 0.401100 0.401100 O\n0.602114 0.602114 0.089925 O\n0.500251 0.500251 0.500251 O\n0.190775 0.190775 0.719540 O\n0.810331 0.810331 0.278481 O\n0.401100 0.401100 0.906747 O\n0.089925 0.602114 0.602114 O\n0.401100 0.906747 0.401100 O\n0.278481 0.810331 0.810331 O\n0.190775 0.719540 0.190775 O\n0.703539 0.703539 0.703539 O\n0.903271 0.903271 0.903271 O\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Na",
"Al",
"O"
],
"chemical_system": "Al-Na-O",
"density": 3.133917917990775,
"density_atomic": 0.09248659857052292,
"volume": 313.5589420329574,
"volume_molar": 6.511365811997069,
"formula_full": "Na1 Al11 O17",
"formula_reduced": "NaAl11O17",
"formula_anonymous": "AB11C17",
"energy": -224.00226945,
"energy_per_atom": -7.7242161879310345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -212.32326945,
"band_gap": 4.402099999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002253,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.344000Z",
"spacegroup": 160
},
{
"id": "mp-1096897",
"created_at": "2022-09-04T14:42:20.204926Z",
"structure_string": "Ce2 Cu2 Pb2\n1.0\n2.358670 -4.085337 0.000000\n2.358670 4.085337 0.000000\n0.000000 0.000000 7.469131\nCe Cu Pb\n2 2 2\ndirect\n0.000000 0.000000 0.012819 Ce\n0.000000 0.000000 0.512819 Ce\n0.666667 0.333333 0.324469 Cu\n0.333333 0.666667 0.824469 Cu\n0.666667 0.333333 0.744012 Pb\n0.333333 0.666667 0.244012 Pb\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ce",
"Cu",
"Pb"
],
"chemical_system": "Ce-Cu-Pb",
"density": 9.479379847246404,
"density_atomic": 0.04168272542412264,
"volume": 143.94452231589634,
"volume_molar": 14.447569583621483,
"formula_full": "Ce2 Cu2 Pb2",
"formula_reduced": "CeCuPb",
"formula_anonymous": "ABC",
"energy": -29.27173818,
"energy_per_atom": -4.87862303,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.27173818,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.572000Z",
"spacegroup": 186
}
]
}