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{
"id": "mp-1228239",
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{
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},
{
"id": "mp-1095723",
"created_at": "2022-09-04T14:43:40.423638Z",
"structure_string": "Be1 Ge1 Rh2\n1.0\n-4.430673 4.958832 7.016023\n4.430673 -4.958832 7.016023\n4.430673 4.958832 -7.016023\nBe Ge Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Ge\n0.000000 0.247738 0.247738 Rh\n0.000000 0.752262 0.752262 Rh\n",
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"formula_full": "Be1 Ge1 Rh2",
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"spacegroup": 71
},
{
"id": "mp-1099081",
"created_at": "2022-09-04T14:43:40.447460Z",
"structure_string": "Ce1 Mg14 Ni1\n1.0\n3.001841 -5.837448 0.000000\n3.001841 5.837448 0.000000\n0.000000 0.000000 10.194978\nCe Mg Ni\n1 14 1\ndirect\n0.312631 0.687369 0.500000 Ce\n0.828670 0.171330 0.000000 Mg\n0.333028 0.666972 0.000000 Mg\n0.295726 0.174558 0.500000 Mg\n0.333678 0.173965 0.000000 Mg\n0.825442 0.704274 0.500000 Mg\n0.826035 0.666322 0.000000 Mg\n0.170691 0.324753 0.249300 Mg\n0.170691 0.324753 0.750700 Mg\n0.675247 0.829309 0.249300 Mg\n0.675247 0.829309 0.750700 Mg\n0.685860 0.314140 0.287116 Mg\n0.685860 0.314140 0.712884 Mg\n0.167422 0.832578 0.235466 Mg\n0.167422 0.832578 0.764534 Mg\n0.846355 0.153645 0.500000 Ni\n",
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"density": 2.5053870902547026,
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{
"id": "mp-776018",
"created_at": "2022-09-04T14:43:41.207624Z",
"structure_string": "Sr6 Ti6 O18\n1.0\n2.814427 -4.874731 0.000000\n2.814427 4.874731 0.000000\n0.000000 0.000000 13.886038\nSr Ti O\n6 6 18\ndirect\n0.333333 0.666667 0.100719 Sr\n0.000000 0.000000 0.250000 Sr\n0.000000 0.000000 0.750000 Sr\n0.333333 0.666667 0.399281 Sr\n0.666667 0.333333 0.600719 Sr\n0.666667 0.333333 0.899281 Sr\n0.333333 0.666667 0.846060 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.333333 0.666667 0.653940 Ti\n0.666667 0.333333 0.153940 Ti\n0.666667 0.333333 0.346060 Ti\n0.164675 0.835325 0.918435 O\n0.164675 0.835325 0.581565 O\n0.021871 0.510935 0.750000 O\n0.489065 0.978129 0.750000 O\n0.164675 0.329350 0.918435 O\n0.164675 0.329350 0.581565 O\n0.489065 0.510935 0.750000 O\n0.329350 0.164675 0.081565 O\n0.329350 0.164675 0.418435 O\n0.670650 0.835325 0.581565 O\n0.670650 0.835325 0.918435 O\n0.510935 0.489065 0.250000 O\n0.510935 0.021871 0.250000 O\n0.835325 0.670650 0.418435 O\n0.835325 0.670650 0.081565 O\n0.978129 0.489065 0.250000 O\n0.835325 0.164675 0.418435 O\n0.835325 0.164675 0.081565 O\n",
"nsites": 30,
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"elements": [
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],
"chemical_system": "O-Sr-Ti",
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"volume": 381.021066927438,
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"formula_full": "Sr6 Ti6 O18",
"formula_reduced": "SrTiO3",
"formula_anonymous": "ABC3",
"energy": -251.96761334,
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"spacegroup": 194
},
{
"id": "mp-1112177",
"created_at": "2022-09-04T14:43:41.225417Z",
"structure_string": "Cs2 Tl2 Br6\n1.0\n0.000000 5.934647 5.934647\n5.934647 0.000000 5.934647\n5.934647 5.934647 0.000000\nCs Tl Br\n2 2 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n0.762963 0.237037 0.237037 Br\n0.237037 0.237037 0.762963 Br\n0.237037 0.762963 0.762963 Br\n0.237037 0.762963 0.237037 Br\n0.762963 0.237037 0.762963 Br\n0.762963 0.762963 0.237037 Br\n",
"nsites": 10,
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"density": 4.583959811919858,
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"volume": 418.03695027868855,
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"formula_full": "Cs2 Tl2 Br6",
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"spacegroup": 225
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{
"id": "mp-850202",
"created_at": "2022-09-04T14:43:40.200312Z",
"structure_string": "Na6 Ni2 O4\n1.0\n-2.656504 3.041218 5.259398\n2.656504 -3.041218 5.259398\n2.656504 3.041218 -5.259398\nNa Ni O\n6 2 4\ndirect\n0.487585 0.237585 0.250000 Na\n0.750000 0.500000 0.250000 Na\n0.250000 0.500000 0.750000 Na\n0.987585 0.237585 0.750000 Na\n0.512415 0.762415 0.750000 Na\n0.012415 0.762415 0.250000 Na\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.374697 0.125750 0.751053 O\n0.874697 0.623644 0.748947 O\n0.125303 0.376356 0.251053 O\n0.625303 0.874250 0.248947 O\n",
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"volume": 169.96286947984814,
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"formula_full": "Na6 Ni2 O4",
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{
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"structure_string": "Tb2 Cd40 Ni4\n1.0\n0.000000 7.879344 7.879344\n7.879344 0.000000 7.879344\n7.879344 7.879344 0.000000\nTb Cd Ni\n2 40 4\ndirect\n0.500000 0.500000 0.500000 Tb\n0.750000 0.750000 0.750000 Tb\n0.568624 0.301371 0.301371 Cd\n0.301371 0.568624 0.828634 Cd\n0.301371 0.828634 0.568624 Cd\n0.828634 0.301371 0.301371 Cd\n0.301371 0.301371 0.568624 Cd\n0.568624 0.828634 0.301371 Cd\n0.828634 0.568624 0.301371 Cd\n0.301371 0.301371 0.828634 Cd\n0.301371 0.568624 0.301371 Cd\n0.828634 0.301371 0.568624 Cd\n0.568624 0.301371 0.828634 Cd\n0.301371 0.828634 0.301371 Cd\n0.681376 0.948629 0.948629 Cd\n0.948629 0.681376 0.421366 Cd\n0.948629 0.421366 0.681376 Cd\n0.421366 0.948629 0.948629 Cd\n0.948629 0.948629 0.681376 Cd\n0.681376 0.421366 0.948629 Cd\n0.421366 0.681376 0.948629 Cd\n0.948629 0.948629 0.421366 Cd\n0.948629 0.681376 0.948629 Cd\n0.421366 0.948629 0.681376 Cd\n0.681376 0.948629 0.421366 Cd\n0.948629 0.421366 0.948629 Cd\n0.861654 0.861654 0.138346 Cd\n0.138346 0.138346 0.861654 Cd\n0.861654 0.138346 0.861654 Cd\n0.138346 0.861654 0.138346 Cd\n0.138346 0.861654 0.861654 Cd\n0.861654 0.138346 0.138346 Cd\n0.388346 0.388346 0.111654 Cd\n0.111654 0.111654 0.388346 Cd\n0.388346 0.111654 0.388346 Cd\n0.111654 0.388346 0.111654 Cd\n0.111654 0.388346 0.388346 Cd\n0.388346 0.111654 0.111654 Cd\n0.125000 0.625000 0.625000 Cd\n0.625000 0.125000 0.625000 Cd\n0.625000 0.625000 0.125000 Cd\n0.625000 0.625000 0.625000 Cd\n0.625000 0.125000 0.125000 Ni\n0.125000 0.625000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n0.125000 0.125000 0.125000 Ni\n",
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{
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"structure_string": "Fe1 Ni1 Mo1\n1.0\n0.000000 2.789401 2.789401\n2.789401 0.000000 2.789401\n2.789401 2.789401 0.000000\nFe Ni Mo\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Fe\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Mo\n",
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{
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"created_at": "2022-09-04T14:43:40.294259Z",
"structure_string": "Eu4 Co4 O12\n1.0\n5.361857 0.000000 0.000000\n0.000000 5.467318 0.000000\n0.000000 0.000000 7.664612\nEu Co O\n4 4 12\ndirect\n0.009972 0.451568 0.250000 Eu\n0.990028 0.548432 0.750000 Eu\n0.509972 0.048432 0.750000 Eu\n0.490028 0.951568 0.250000 Eu\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.293361 0.204028 0.038704 O\n0.706639 0.795972 0.961296 O\n0.793361 0.295972 0.961296 O\n0.706639 0.795972 0.538704 O\n0.206639 0.704028 0.038704 O\n0.293361 0.204028 0.461296 O\n0.206639 0.704028 0.461296 O\n0.793361 0.295972 0.538704 O\n0.573243 0.514629 0.250000 O\n0.426757 0.485371 0.750000 O\n0.073243 0.985371 0.750000 O\n0.926757 0.014629 0.250000 O\n",
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{
"id": "mp-579058",
"created_at": "2022-09-04T14:43:40.305232Z",
"structure_string": "Cs8 Tc12 S26\n1.0\n8.667107 5.104028 0.000000\n-8.667107 5.104028 0.000000\n0.000000 2.538678 13.700514\nCs Tc S\n8 12 26\ndirect\n0.340111 0.086728 0.088590 Cs\n0.086728 0.340111 0.588590 Cs\n0.913272 0.659889 0.411410 Cs\n0.272850 0.316096 0.288698 Cs\n0.683904 0.727150 0.211302 Cs\n0.659889 0.913272 0.911410 Cs\n0.316096 0.272850 0.788698 Cs\n0.727150 0.683904 0.711302 Cs\n0.312287 0.996461 0.521315 Tc\n0.996461 0.312287 0.021315 Tc\n0.153274 0.564757 0.891495 Tc\n0.149009 0.581666 0.078854 Tc\n0.846726 0.435243 0.108505 Tc\n0.850991 0.418334 0.921146 Tc\n0.687713 0.003539 0.478685 Tc\n0.435243 0.846726 0.608505 Tc\n0.003539 0.687713 0.978685 Tc\n0.581666 0.149009 0.578854 Tc\n0.418334 0.850991 0.421146 Tc\n0.564757 0.153274 0.391495 Tc\n0.274930 0.462273 0.994768 S\n0.008322 0.655781 0.809604 S\n0.358662 0.641338 0.750000 S\n0.725070 0.537727 0.005232 S\n0.003343 0.688468 0.150777 S\n0.641338 0.358662 0.250000 S\n0.655781 0.008322 0.309604 S\n0.803665 0.279001 0.452074 S\n0.196335 0.720999 0.547926 S\n0.279752 0.645285 0.325389 S\n0.978636 0.048228 0.060653 S\n0.537727 0.725070 0.505232 S\n0.991678 0.344219 0.190396 S\n0.021364 0.951772 0.939347 S\n0.996657 0.311532 0.849223 S\n0.645285 0.279752 0.825389 S\n0.688468 0.003343 0.650777 S\n0.951772 0.021364 0.439347 S\n0.344219 0.991678 0.690396 S\n0.720999 0.196335 0.047926 S\n0.462273 0.274930 0.494768 S\n0.048228 0.978636 0.560653 S\n0.279001 0.803665 0.952074 S\n0.720248 0.354715 0.674611 S\n0.311532 0.996657 0.349223 S\n0.354715 0.720248 0.174611 S\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Cs",
"Tc",
"S"
],
"chemical_system": "Cs-S-Tc",
"density": 4.209671555151104,
"density_atomic": 0.03794929994338816,
"volume": 1212.143572308888,
"volume_molar": 15.868911334289917,
"formula_full": "Cs8 Tc12 S26",
"formula_reduced": "Cs4Tc6S13",
"formula_anonymous": "A4B6C13",
"energy": -289.77435497,
"energy_per_atom": -6.299442499347826,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.69635497,
"band_gap": 0.9717000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013926,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.942000Z",
"spacegroup": 15
},
{
"id": "mp-669332",
"created_at": "2022-09-04T14:43:40.307369Z",
"structure_string": "Mn12 Bi4\n1.0\n5.486619 -9.333321 0.000000\n5.486619 9.333321 0.000000\n-10.390350 0.000000 3.042121\nMn Bi\n12 4\ndirect\n0.767645 0.000000 0.232355 Mn\n0.375639 0.375639 0.623469 Mn\n0.232355 0.767645 0.000000 Mn\n0.000000 0.232355 0.767645 Mn\n0.767645 0.232355 0.000000 Mn\n0.623469 0.375639 0.375639 Mn\n0.375639 0.623469 0.375639 Mn\n0.624361 0.376531 0.624361 Mn\n0.000000 0.767645 0.232355 Mn\n0.232355 0.000000 0.767645 Mn\n0.376531 0.624361 0.624361 Mn\n0.624361 0.624361 0.376531 Mn\n0.500000 0.500000 0.000000 Bi\n0.000000 0.000000 0.000000 Bi\n0.000000 0.500000 0.500000 Bi\n0.500000 0.000000 0.500000 Bi\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Mn",
"Bi"
],
"chemical_system": "Bi-Mn",
"density": 7.968829792801517,
"density_atomic": 0.05135378955855145,
"volume": 311.564154029129,
"volume_molar": 11.726769945835848,
"formula_full": "Mn12 Bi4",
"formula_reduced": "Mn3Bi",
"formula_anonymous": "AB3",
"energy": -115.42489944,
"energy_per_atom": -7.214056215,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.42489944,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 44.8341876,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.413000Z",
"spacegroup": 166
}
]
}