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{
"id": "mp-1205877",
"created_at": "2022-09-04T14:40:31.124780Z",
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{
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"spacegroup": 1
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{
"id": "mp-1105544",
"created_at": "2022-09-04T14:40:31.128710Z",
"structure_string": "Sm2 Co17\n1.0\n4.184042 2.415658 4.068727\n-4.184042 2.415658 4.068727\n0.000000 -4.831316 4.068727\nSm Co\n2 17\ndirect\n0.655992 0.655992 0.655992 Sm\n0.344008 0.344008 0.344008 Sm\n0.903918 0.903918 0.903918 Co\n0.096082 0.096082 0.096082 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.286254 0.713746 0.000000 Co\n0.713746 0.000000 0.286254 Co\n0.000000 0.286254 0.713746 Co\n0.286254 0.000000 0.713746 Co\n0.000000 0.713746 0.286254 Co\n0.713746 0.286254 0.000000 Co\n0.850379 0.343971 0.343971 Co\n0.343971 0.343971 0.850379 Co\n0.343971 0.850379 0.343971 Co\n0.149621 0.656029 0.656029 Co\n0.656029 0.656029 0.149621 Co\n0.656029 0.149621 0.656029 Co\n",
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"density": 8.766246058496062,
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"volume": 246.74097990913378,
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"formula_full": "Sm2 Co17",
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"formula_anonymous": "A2B17",
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"spacegroup": 166
},
{
"id": "mp-1184762",
"created_at": "2022-09-04T14:40:31.138013Z",
"structure_string": "Gd1 Er1 In2\n1.0\n0.000000 3.798449 3.798449\n3.798449 0.000000 3.798449\n3.798449 3.798449 0.000000\nGd Er In\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Er\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.750000 In\n",
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"volume": 109.60967620024064,
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"formula_full": "Gd1 Er1 In2",
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"formula_anonymous": "ABC2",
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{
"id": "mp-13399",
"created_at": "2022-09-04T14:40:31.149659Z",
"structure_string": "Lu1 Ni2 Ge2\n1.0\n-2.010579 2.010579 4.879967\n2.010579 -2.010579 4.879967\n2.010579 2.010579 -4.879967\nLu Ni Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n0.626632 0.626632 0.000000 Ge\n0.373368 0.373368 0.000000 Ge\n",
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"density": 9.209600540240373,
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"volume": 78.9076593050195,
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"formula_full": "Lu1 Ni2 Ge2",
"formula_reduced": "Lu(NiGe)2",
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"energy": -28.55145968,
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"updated_at": "2021-11-28T01:34:57.048000Z",
"spacegroup": 139
},
{
"id": "mp-7461",
"created_at": "2022-09-04T14:40:31.152581Z",
"structure_string": "Hg4 S2 O8\n1.0\n4.656126 0.000000 0.000000\n0.000000 6.347959 0.000000\n0.000000 0.418395 8.674891\nHg S O\n4 2 8\ndirect\n0.071271 0.191283 0.526804 Hg\n0.071271 0.808717 0.973196 Hg\n0.928729 0.808717 0.473196 Hg\n0.928729 0.191283 0.026804 Hg\n0.428136 0.500000 0.750000 S\n0.571864 0.500000 0.250000 S\n0.768311 0.505444 0.391586 O\n0.768311 0.494556 0.108414 O\n0.231689 0.494556 0.608414 O\n0.231689 0.505444 0.891586 O\n0.404972 0.696183 0.236223 O\n0.404972 0.303817 0.263777 O\n0.595028 0.696183 0.736223 O\n0.595028 0.303817 0.763777 O\n",
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"elements": [
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],
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"density": 6.44057375251787,
"density_atomic": 0.0546015751835409,
"volume": 256.4028593120178,
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"formula_full": "Hg4 S2 O8",
"formula_reduced": "Hg2SO4",
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"energy": -67.93170552,
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{
"id": "mp-1175493",
"created_at": "2022-09-04T14:40:31.157686Z",
"structure_string": "Li9 Co7 O16\n1.0\n3.008446 0.000000 0.000000\n0.017973 8.020590 0.000000\n0.283558 0.216884 11.986593\nLi Co O\n9 7 16\ndirect\n0.000427 0.750315 0.875976 Li\n0.499076 0.002041 0.249121 Li\n0.002274 0.244271 0.622800 Li\n0.500000 0.500000 0.000000 Li\n0.997726 0.755729 0.377200 Li\n0.500924 0.997959 0.750879 Li\n0.999573 0.249685 0.124024 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.002303 0.758446 0.619826 Co\n0.997697 0.241554 0.380174 Co\n0.500000 0.000000 0.000000 Co\n0.506006 0.502862 0.748992 Co\n0.999106 0.749191 0.125393 Co\n0.000894 0.250809 0.874607 Co\n0.493994 0.497138 0.251008 Co\n0.540646 0.740118 0.743678 O\n0.990908 0.990720 0.119640 O\n0.535743 0.250678 0.489949 O\n0.002893 0.490212 0.870609 O\n0.490402 0.740265 0.246977 O\n0.001908 0.975074 0.627653 O\n0.494598 0.241125 0.995488 O\n0.987765 0.480576 0.368430 O\n0.505402 0.758875 0.004512 O\n0.998092 0.024926 0.372347 O\n0.509598 0.259735 0.753023 O\n0.997107 0.509788 0.129391 O\n0.464257 0.749322 0.510051 O\n0.009092 0.009280 0.880360 O\n0.459354 0.259882 0.256322 O\n0.012235 0.519424 0.631570 O\n",
"nsites": 32,
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"elements": [
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"chemical_system": "Co-Li-O",
"density": 4.196790456086477,
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"formula_full": "Li9 Co7 O16",
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"energy": -197.65946762,
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{
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"structure_string": "Fe2 Co1 Ge1\n1.0\n0.000000 2.863545 2.863545\n2.863545 0.000000 2.863545\n2.863545 2.863545 0.000000\nFe Co Ge\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Fe\n0.250000 0.250000 0.250000 Fe\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Ge\n",
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"density": 8.601683749486382,
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"formula_full": "Fe2 Co1 Ge1",
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{
"id": "mp-680015",
"created_at": "2022-09-04T14:40:31.123172Z",
"structure_string": "Re12 Se28 Br28\n1.0\n4.936559 -8.550372 0.000000\n4.936559 8.550372 0.000000\n0.000000 0.000000 24.651279\nRe Se Br\n12 28 28\ndirect\n0.853171 0.028346 0.421307 Re\n0.636719 0.479376 0.659393 Re\n0.479376 0.636719 0.159393 Re\n0.146829 0.175175 0.921307 Re\n0.971654 0.824825 0.421307 Re\n0.157343 0.520624 0.159393 Re\n0.175175 0.146829 0.421307 Re\n0.824825 0.971654 0.921307 Re\n0.028346 0.853171 0.921307 Re\n0.520624 0.157343 0.659393 Re\n0.363281 0.842657 0.159393 Re\n0.842657 0.363281 0.659393 Re\n0.000000 0.000000 0.998480 Se\n0.457392 0.297585 0.732009 Se\n0.000000 0.000000 0.498480 Se\n0.937316 0.659179 0.646413 Se\n0.340821 0.278137 0.646413 Se\n0.666667 0.333333 0.581757 Se\n0.278137 0.340821 0.146413 Se\n0.542608 0.840193 0.232009 Se\n0.159807 0.702415 0.232009 Se\n0.208381 0.034038 0.848364 Se\n0.702415 0.159807 0.732009 Se\n0.052309 0.325321 0.433702 Se\n0.726988 0.674679 0.933702 Se\n0.062684 0.721863 0.146413 Se\n0.273012 0.947691 0.433702 Se\n0.965962 0.174343 0.848364 Se\n0.840193 0.542608 0.732009 Se\n0.333333 0.666667 0.081757 Se\n0.297585 0.457392 0.232009 Se\n0.325321 0.052309 0.933702 Se\n0.947691 0.273012 0.933702 Se\n0.034038 0.208381 0.348364 Se\n0.174343 0.965962 0.348364 Se\n0.674679 0.726988 0.433702 Se\n0.825657 0.791619 0.848364 Se\n0.791619 0.825657 0.348364 Se\n0.659179 0.937316 0.146413 Se\n0.721863 0.062684 0.646413 Se\n0.575260 0.913610 0.867387 Br\n0.913610 0.575260 0.367387 Br\n0.090130 0.420925 0.716145 Br\n0.420925 0.090130 0.216145 Br\n0.355669 0.316129 0.499987 Br\n0.352354 0.965933 0.583259 Br\n0.909870 0.330795 0.216145 Br\n0.330795 0.909870 0.716145 Br\n0.086390 0.661649 0.867387 Br\n0.000000 0.000000 0.759212 Br\n0.666667 0.333333 0.821453 Br\n0.613578 0.647646 0.583259 Br\n0.333333 0.666667 0.321453 Br\n0.000000 0.000000 0.259212 Br\n0.669205 0.579075 0.216145 Br\n0.316129 0.355669 0.999987 Br\n0.039540 0.683871 0.999987 Br\n0.579075 0.669205 0.716145 Br\n0.644331 0.960460 0.999987 Br\n0.647646 0.613578 0.083259 Br\n0.960460 0.644331 0.499987 Br\n0.386422 0.034067 0.083259 Br\n0.034067 0.386422 0.583259 Br\n0.965933 0.352354 0.083259 Br\n0.661649 0.086390 0.367387 Br\n0.338351 0.424740 0.867387 Br\n0.424740 0.338351 0.367387 Br\n0.683871 0.039540 0.499987 Br\n",
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"volume": 2081.03217308818,
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"formula_full": "Re12 Se28 Br28",
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"spacegroup": 159
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{
"id": "mp-772040",
"created_at": "2022-09-04T14:40:31.138156Z",
"structure_string": "Sb2 H2 O4 F12\n1.0\n5.174113 0.000000 0.000000\n-0.250740 7.297228 0.000000\n-1.022611 -0.168607 8.068664\nSb H O F\n2 2 4 12\ndirect\n0.539612 0.734475 0.772871 Sb\n0.460388 0.265525 0.227129 Sb\n0.150914 0.916447 0.146517 H\n0.849086 0.083553 0.853483 H\n0.010312 0.745511 0.225200 O\n0.081971 0.738203 0.374783 O\n0.918029 0.261797 0.625217 O\n0.989688 0.254489 0.774800 O\n0.150377 0.384504 0.148810 F\n0.282966 0.912117 0.722776 F\n0.224742 0.027956 0.101096 F\n0.349734 0.526687 0.675463 F\n0.309441 0.194648 0.418001 F\n0.436881 0.716952 0.988341 F\n0.563119 0.283048 0.011659 F\n0.690559 0.805352 0.581999 F\n0.650266 0.473313 0.324537 F\n0.775258 0.972044 0.898904 F\n0.717034 0.087883 0.277224 F\n0.849623 0.615496 0.851190 F\n",
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{
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"created_at": "2022-09-04T14:40:31.203311Z",
"structure_string": "Ba6 La4 C10 O30 F4\n1.0\n2.581759 10.854595 0.000000\n-2.581759 10.854595 0.000000\n0.000000 1.124444 13.409738\nBa La C O F\n6 4 10 30 4\ndirect\n0.686291 0.686291 0.904646 Ba\n0.000000 0.000000 0.000000 Ba\n0.313709 0.313709 0.095354 Ba\n0.192447 0.192447 0.399987 Ba\n0.807553 0.807553 0.600013 Ba\n0.500000 0.500000 0.500000 Ba\n0.105607 0.105607 0.711849 La\n0.894393 0.894393 0.288151 La\n0.600036 0.600036 0.185063 La\n0.399964 0.399964 0.814937 La\n0.541480 0.541480 0.800106 C\n0.048175 0.048175 0.353774 C\n0.246379 0.246379 0.724831 C\n0.650338 0.650338 0.539918 C\n0.951825 0.951825 0.646226 C\n0.458520 0.458520 0.199894 C\n0.349662 0.349662 0.460082 C\n0.160914 0.160914 0.097082 C\n0.839086 0.839086 0.902918 C\n0.753621 0.753621 0.275169 C\n0.568079 0.000617 0.275155 O\n0.294420 0.294420 0.503429 O\n0.431921 0.999383 0.724845 O\n0.990288 0.990288 0.386013 O\n0.897214 0.897214 0.868677 O\n0.269618 0.705244 0.186133 O\n0.400583 0.400583 0.233545 O\n0.295822 0.859662 0.341107 O\n0.705244 0.269618 0.186133 O\n0.859662 0.295822 0.341107 O\n0.403680 0.839084 0.558918 O\n0.999383 0.431921 0.724845 O\n0.704178 0.140338 0.658893 O\n0.596320 0.160916 0.441082 O\n0.102786 0.102786 0.131323 O\n0.029588 0.591655 0.916844 O\n0.730382 0.294756 0.813867 O\n0.970412 0.408345 0.083156 O\n0.160916 0.596320 0.441082 O\n0.009712 0.009712 0.613987 O\n0.306059 0.306059 0.720179 O\n0.294756 0.730382 0.813867 O\n0.599417 0.599417 0.766455 O\n0.705580 0.705580 0.496571 O\n0.140338 0.704178 0.658893 O\n0.000617 0.568079 0.275155 O\n0.408345 0.970412 0.083156 O\n0.839084 0.403680 0.558918 O\n0.693941 0.693941 0.279821 O\n0.591655 0.029588 0.916844 O\n0.573626 0.573626 0.016643 F\n0.125336 0.125336 0.885433 F\n0.426374 0.426374 0.983357 F\n0.874664 0.874664 0.114567 F\n",
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"elements": [
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],
"chemical_system": "Ba-C-F-La-O",
"density": 4.541738680889488,
"density_atomic": 0.07184791140887528,
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"volume_molar": 8.381789591250516,
"formula_full": "Ba6 La4 C10 O30 F4",
"formula_reduced": "Ba3La2C5O15F2",
"formula_anonymous": "A2B2C3D5E15",
"energy": -435.65191131,
"energy_per_atom": -8.067627987222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -413.19391131,
"band_gap": 3.9044,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005869,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.547000Z",
"spacegroup": 12
},
{
"id": "mp-18950",
"created_at": "2022-09-04T14:40:31.218455Z",
"structure_string": "Ba1 Ca1 Fe4 O8\n1.0\n2.760091 -4.780618 0.000000\n2.760091 4.780618 0.000000\n0.000000 0.000000 7.837170\nBa Ca Fe O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ca\n0.333333 0.666667 0.759492 Fe\n0.666667 0.333333 0.759492 Fe\n0.333333 0.666667 0.240508 Fe\n0.666667 0.333333 0.240508 Fe\n0.330566 0.330566 0.695664 O\n0.669434 0.000000 0.695664 O\n0.000000 0.669434 0.695664 O\n0.669434 0.669434 0.304336 O\n0.000000 0.330566 0.304336 O\n0.330566 0.000000 0.304336 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
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"nelements": 4,
"elements": [
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"Ca",
"Fe",
"O"
],
"chemical_system": "Ba-Ca-Fe-O",
"density": 4.245487591528112,
"density_atomic": 0.06769106224437202,
"volume": 206.82198706615793,
"volume_molar": 8.896507988395019,
"formula_full": "Ba1 Ca1 Fe4 O8",
"formula_reduced": "BaCa(FeO2)4",
"formula_anonymous": "ABC4D8",
"energy": -106.87472109,
"energy_per_atom": -7.633908649285714,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.35472109,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 19.9995891,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.321000Z",
"spacegroup": 162
}
]
}