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{
"id": "mp-1666632",
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"structure_string": "Li14 Co10 O24\n1.0\n5.027835 -0.071927 5.866598\n-4.968050 0.029665 7.085728\n-4.188612 -6.471954 -0.144299\nLi Co O\n14 10 24\ndirect\n0.584872 0.251082 0.832447 Li\n0.084757 0.747637 0.838204 Li\n0.969517 0.108949 0.596046 Li\n0.465233 0.610317 0.592611 Li\n0.207727 0.386122 0.080178 Li\n0.703313 0.889337 0.076222 Li\n0.118892 0.629941 0.249219 Li\n0.616085 0.128782 0.249329 Li\n0.285651 0.129594 0.916384 Li\n0.788648 0.628130 0.916766 Li\n0.377939 0.870360 0.748035 Li\n0.881694 0.369111 0.753749 Li\n0.540945 0.374308 0.410261 Li\n0.047161 0.873406 0.414085 Li\n0.000200 0.995780 0.997754 Co\n0.497426 0.498902 0.993355 Co\n0.169483 0.501967 0.673015 Co\n0.669837 0.000930 0.673225 Co\n0.257114 0.252991 0.500607 Co\n0.758144 0.744981 0.508126 Co\n0.904527 0.249834 0.158055 Co\n0.407407 0.751734 0.156886 Co\n0.331895 0.002125 0.331394 Co\n0.833734 0.498987 0.333323 Co\n0.010090 0.431059 0.215146 O\n0.513892 0.929698 0.213327 O\n0.152968 0.069877 0.453435 O\n0.655458 0.568346 0.453011 O\n0.787248 0.160875 0.727230 O\n0.280390 0.661626 0.721697 O\n0.386592 0.339637 0.943199 O\n0.900069 0.828631 0.963173 O\n0.176939 0.940568 0.891667 O\n0.677002 0.440792 0.890652 O\n0.335460 0.434055 0.547630 O\n0.829521 0.936376 0.549266 O\n0.332239 0.567484 0.117905 O\n0.831461 0.064670 0.122110 O\n0.493302 0.057815 0.773298 O\n0.990612 0.559822 0.777018 O\n0.431494 0.187058 0.375924 O\n0.953522 0.672033 0.404471 O\n0.097399 0.171826 0.047444 O\n0.598022 0.672713 0.043300 O\n0.071327 0.327548 0.623538 O\n0.563607 0.825864 0.613983 O\n0.711393 0.329036 0.264187 O\n0.217794 0.827286 0.268114 O\n",
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"elements": [
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"formula_full": "Li14 Co10 O24",
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"updated_at": "2021-11-28T01:38:03.140000Z",
"spacegroup": 1
},
{
"id": "mp-1101043",
"created_at": "2022-09-04T14:47:25.877766Z",
"structure_string": "Ti2 Al4 O10\n1.0\n3.646821 -0.308957 0.000000\n-1.426294 4.902399 0.000000\n0.000000 0.000000 9.627250\nTi Al O\n2 4 10\ndirect\n0.128905 0.254780 0.062116 Ti\n0.871095 0.745220 0.562116 Ti\n0.141446 0.284157 0.431395 Al\n0.188005 0.379363 0.754648 Al\n0.811995 0.620637 0.254648 Al\n0.858554 0.715843 0.931395 Al\n0.056131 0.116764 0.612437 O\n0.044062 0.088074 0.880513 O\n0.247247 0.492323 0.254464 O\n0.315443 0.633387 0.579095 O\n0.308100 0.615613 0.925332 O\n0.684557 0.366613 0.079095 O\n0.691900 0.384387 0.425332 O\n0.752753 0.507677 0.754464 O\n0.943869 0.883236 0.112437 O\n0.955938 0.911926 0.380513 O\n",
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"elements": [
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"chemical_system": "Al-O-Ti",
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"volume": 167.87524993487062,
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"formula_full": "Ti2 Al4 O10",
"formula_reduced": "TiAl2O5",
"formula_anonymous": "AB2C5",
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"spacegroup": 36
},
{
"id": "mp-1228269",
"created_at": "2022-09-04T14:47:25.903658Z",
"structure_string": "Ba4 Bi1 Pb3 O12\n1.0\n3.081620 5.350200 0.000000\n-3.081620 5.350200 0.000000\n0.000000 3.481949 10.122532\nBa Bi Pb O\n4 1 3 12\ndirect\n0.377457 0.377457 0.371138 Ba\n0.877146 0.877146 0.874182 Ba\n0.622543 0.622543 0.628862 Ba\n0.122854 0.122854 0.125818 Ba\n0.000000 0.000000 0.500000 Bi\n0.500000 0.500000 0.000000 Pb\n0.249011 0.249011 0.751665 Pb\n0.750989 0.750989 0.248335 Pb\n0.357741 0.859369 0.361107 O\n0.856088 0.357422 0.856612 O\n0.140631 0.642259 0.638893 O\n0.642578 0.143912 0.143388 O\n0.859369 0.357741 0.361107 O\n0.357422 0.856088 0.856612 O\n0.642259 0.140631 0.638893 O\n0.143912 0.642578 0.143388 O\n0.154283 0.154283 0.593704 O\n0.656069 0.656069 0.093797 O\n0.845717 0.845717 0.406296 O\n0.343931 0.343931 0.906203 O\n",
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],
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"density_atomic": 0.059918611457050255,
"volume": 333.7861060805127,
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"formula_full": "Ba4 Bi1 Pb3 O12",
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"spacegroup": 12
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{
"id": "mp-1185407",
"created_at": "2022-09-04T14:47:25.910410Z",
"structure_string": "Li1 Pr1 Au2\n1.0\n0.000000 3.560423 3.560423\n3.560423 0.000000 3.560423\n3.560423 3.560423 0.000000\nLi Pr Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Pr\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
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"elements": [
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],
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"density": 9.966409105369467,
"density_atomic": 0.04431239281525788,
"volume": 90.26820141887482,
"volume_molar": 13.590195377412398,
"formula_full": "Li1 Pr1 Au2",
"formula_reduced": "LiPrAu2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:38:07.920000Z",
"spacegroup": 225
},
{
"id": "mp-1221098",
"created_at": "2022-09-04T14:47:25.911812Z",
"structure_string": "Na2 Ca2 Al2 Si4 O14\n1.0\n5.443157 -5.458705 0.000000\n5.443157 5.458705 0.000000\n0.000000 0.000000 5.108159\nNa Ca Al Si O\n2 2 2 4 14\ndirect\n0.341369 0.341369 0.485091 Na\n0.658631 0.658631 0.485091 Na\n0.835547 0.164453 0.512660 Ca\n0.164453 0.835547 0.512660 Ca\n0.500000 0.000000 0.999245 Al\n0.000000 0.500000 0.999245 Al\n0.141725 0.141725 0.045994 Si\n0.642813 0.357187 0.954527 Si\n0.858275 0.858275 0.045994 Si\n0.357187 0.642813 0.954527 Si\n0.134784 0.134784 0.732523 O\n0.653615 0.346385 0.267270 O\n0.865216 0.865216 0.732523 O\n0.346385 0.653615 0.267270 O\n0.500000 0.500000 0.843055 O\n0.000000 0.000000 0.182239 O\n0.410701 0.828286 0.808941 O\n0.917960 0.675046 0.186080 O\n0.589299 0.171714 0.808941 O\n0.082040 0.324954 0.186080 O\n0.324954 0.082040 0.186080 O\n0.828286 0.410701 0.808941 O\n0.675046 0.917960 0.186080 O\n0.171714 0.589299 0.808941 O\n",
"nsites": 24,
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"elements": [
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],
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"formula_full": "Na2 Ca2 Al2 Si4 O14",
"formula_reduced": "NaCaAlSi2O7",
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"energy": -183.29346373,
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"updated_at": "2021-11-28T01:38:09.115000Z",
"spacegroup": 35
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{
"id": "mp-1206269",
"created_at": "2022-09-04T14:47:25.914918Z",
"structure_string": "Er2 Si2 Os4 C2\n1.0\n1.917275 -5.576081 0.000000\n1.917275 5.576081 0.000000\n0.000000 0.000000 7.117474\nEr Si Os C\n2 2 4 2\ndirect\n0.546424 0.453576 0.250000 Er\n0.453576 0.546424 0.750000 Er\n0.268338 0.731662 0.250000 Si\n0.731662 0.268338 0.750000 Si\n0.835385 0.164615 0.057884 Os\n0.164615 0.835385 0.942116 Os\n0.164615 0.835385 0.557884 Os\n0.835385 0.164615 0.442116 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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"elements": [
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"Os",
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],
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"density": 12.827751464336588,
"density_atomic": 0.0657098735956702,
"volume": 152.18413082838327,
"volume_molar": 9.164742572867796,
"formula_full": "Er2 Si2 Os4 C2",
"formula_reduced": "ErSiOs2C",
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{
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"created_at": "2022-09-04T14:47:25.917496Z",
"structure_string": "Mn3 Fe1 As4\n1.0\n3.472910 0.000000 0.000000\n0.000000 5.426676 0.000000\n0.000000 0.019641 6.020808\nMn Fe As\n3 1 4\ndirect\n0.000000 0.007784 0.805748 Mn\n0.500000 0.497868 0.302826 Mn\n0.500000 0.998545 0.193464 Mn\n0.000000 0.502058 0.695307 Fe\n0.000000 0.697063 0.077822 As\n0.000000 0.195712 0.422030 As\n0.500000 0.309226 0.911703 As\n0.500000 0.791744 0.591102 As\n",
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"formula_full": "Mn3 Fe1 As4",
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{
"id": "mp-1022984",
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"structure_string": "Mg12 Ti2 Mn2\n1.0\n4.961399 0.000000 0.000000\n0.000000 6.110089 0.000000\n0.000000 0.000000 10.873767\nMg Ti Mn\n12 2 2\ndirect\n0.500000 0.251530 0.417739 Mg\n0.500000 0.748470 0.417739 Mg\n0.000000 0.751004 0.088401 Mg\n0.000000 0.248996 0.088401 Mg\n0.000000 0.000000 0.326486 Mg\n0.000000 0.500000 0.327935 Mg\n0.500000 0.751530 0.917739 Mg\n0.500000 0.248470 0.917739 Mg\n0.000000 0.251004 0.588401 Mg\n0.000000 0.748996 0.588401 Mg\n0.000000 0.500000 0.826486 Mg\n0.000000 0.000000 0.827935 Mg\n0.500000 0.500000 0.168390 Ti\n0.500000 0.000000 0.668390 Ti\n0.500000 0.000000 0.164906 Mn\n0.500000 0.500000 0.664906 Mn\n",
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"volume": 329.6337824290097,
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"formula_full": "Mg12 Ti2 Mn2",
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{
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"structure_string": "K1 Nd1 Ni4 O12\n1.0\n0.000000 3.851273 3.853564\n0.000000 -3.851273 3.853564\n7.736553 0.000000 0.000000\nK Nd Ni O\n1 1 4 12\ndirect\n0.006490 0.006490 0.000000 K\n0.493048 0.493048 0.500000 Nd\n0.500784 0.997826 0.753310 Ni\n0.500784 0.997826 0.246690 Ni\n0.997826 0.500784 0.246690 Ni\n0.997826 0.500784 0.753310 Ni\n0.736083 0.263417 0.730475 O\n0.263417 0.736083 0.730475 O\n0.263417 0.736083 0.269525 O\n0.736083 0.263417 0.269525 O\n0.731015 0.731015 0.723858 O\n0.264969 0.264969 0.742373 O\n0.264969 0.264969 0.257627 O\n0.731015 0.731015 0.276142 O\n0.513897 0.992638 0.000000 O\n0.491112 0.016325 0.500000 O\n0.992638 0.513897 0.000000 O\n0.016325 0.491112 0.500000 O\n",
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{
"id": "mp-1218549",
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"structure_string": "Sr4 Fe3 Mo1 O12\n1.0\n5.600608 0.000000 0.000000\n0.000000 5.600608 0.000000\n0.000000 0.000000 7.998038\nSr Fe Mo O\n4 3 1 12\ndirect\n0.500000 0.000000 0.733639 Sr\n0.000000 0.500000 0.266361 Sr\n0.500000 0.000000 0.266361 Sr\n0.000000 0.500000 0.733639 Sr\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Mo\n0.000000 0.000000 0.757874 O\n0.500000 0.500000 0.249743 O\n0.754602 0.754602 0.500000 O\n0.244297 0.244297 0.000000 O\n0.754602 0.245398 0.500000 O\n0.244297 0.755703 0.000000 O\n0.000000 0.000000 0.242126 O\n0.500000 0.500000 0.750257 O\n0.245398 0.245398 0.500000 O\n0.755703 0.755703 0.000000 O\n0.245398 0.754602 0.500000 O\n0.755703 0.244297 0.000000 O\n",
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"formula_full": "Sr4 Fe3 Mo1 O12",
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"formula_anonymous": "AB3C4D12",
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{
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"structure_string": "Er1 Tm1 Cd2\n1.0\n0.000000 3.712543 3.712543\n3.712543 0.000000 3.712543\n3.712543 3.712543 0.000000\nEr Tm Cd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Tm\n0.750000 0.750000 0.750000 Cd\n0.250000 0.250000 0.250000 Cd\n",
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"volume": 102.33977862274914,
"volume_molar": 15.407613805335858,
"formula_full": "Er1 Tm1 Cd2",
"formula_reduced": "ErTmCd2",
"formula_anonymous": "ABC2",
"energy": -12.12240591,
"energy_per_atom": -3.0306014775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.12240591,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019871,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.888000Z",
"spacegroup": 225
},
{
"id": "mp-1217866",
"created_at": "2022-09-04T14:47:25.989547Z",
"structure_string": "Tb1 Fe10 Mo2\n1.0\n0.000000 0.000000 4.726797\n-4.304810 4.279810 2.363398\n-4.304810 -4.279810 -2.363398\nTb Fe Mo\n1 10 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.720297 0.779703 0.220297 Fe\n0.279703 0.220297 0.779703 Fe\n0.500000 0.774875 0.774875 Fe\n0.500000 0.225125 0.225125 Fe\n0.641780 0.358220 0.641780 Fe\n0.358220 0.641780 0.358220 Fe\n0.000000 0.356763 0.356763 Mo\n0.000000 0.643237 0.643237 Mo\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Tb",
"Fe",
"Mo"
],
"chemical_system": "Fe-Mo-Tb",
"density": 8.668811083519131,
"density_atomic": 0.07463936369502092,
"volume": 174.17083099902166,
"volume_molar": 8.068317388940613,
"formula_full": "Tb1 Fe10 Mo2",
"formula_reduced": "Tb(Fe5Mo)2",
"formula_anonymous": "AB2C10",
"energy": -111.08041125,
"energy_per_atom": -8.54464701923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.08041125,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.8593499,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.068000Z",
"spacegroup": 71
}
]
}