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{
"id": "mp-1255465",
"created_at": "2022-09-04T14:46:28.666184Z",
"structure_string": "Zn2 Cu2 Si4 O12\n1.0\n4.729439 5.027559 0.000000\n-4.729439 5.027559 0.000000\n0.000000 2.031907 4.888242\nZn Cu Si O\n2 2 4 12\ndirect\n0.761940 0.238060 0.750000 Zn\n0.238060 0.761940 0.250000 Zn\n0.891631 0.108369 0.250000 Cu\n0.108369 0.891631 0.750000 Cu\n0.382888 0.211750 0.246133 Si\n0.788250 0.617112 0.253867 Si\n0.211750 0.382888 0.746133 Si\n0.617112 0.788250 0.753867 Si\n0.374885 0.315625 0.492958 O\n0.684375 0.625115 0.007042 O\n0.625115 0.684375 0.507042 O\n0.315625 0.374885 0.992958 O\n0.611393 0.143177 0.127472 O\n0.856823 0.388607 0.372528 O\n0.388607 0.856823 0.872528 O\n0.143177 0.611393 0.627472 O\n0.025988 0.211831 0.868810 O\n0.788169 0.974012 0.631190 O\n0.211831 0.025988 0.368810 O\n0.974012 0.788169 0.131190 O\n",
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{
"id": "mp-976952",
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"structure_string": "Na1 Pu1 O3\n1.0\n4.238349 0.000000 0.000000\n0.000000 4.238349 0.000000\n0.000000 0.000000 4.238349\nNa Pu O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Pu\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"spacegroup": 221
},
{
"id": "mp-1072199",
"created_at": "2022-09-04T14:46:28.821904Z",
"structure_string": "Pu1 B2 Ir3\n1.0\n2.739776 -4.745431 0.000000\n2.739776 4.745431 0.000000\n0.000000 0.000000 3.124587\nPu B Ir\n1 2 3\ndirect\n0.000000 0.000000 0.500000 Pu\n0.666667 0.333333 0.500000 B\n0.333333 0.666667 0.500000 B\n0.500000 0.000000 0.000000 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.500000 0.000000 Ir\n",
"nsites": 6,
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"density": 17.214271147097392,
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"formula_full": "Pu1 B2 Ir3",
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"spacegroup": 191
},
{
"id": "mp-1236645",
"created_at": "2022-09-04T14:46:29.046586Z",
"structure_string": "Li1 Pr2 Br2 O4\n1.0\n0.000000 -4.355673 0.000000\n-5.041949 0.000000 2.638521\n-0.001611 0.000000 -7.596321\nLi Pr Br O\n1 2 2 4\ndirect\n0.750000 0.300188 0.915697 Li\n0.750000 0.161813 0.374250 Pr\n0.250000 0.808576 0.613800 Pr\n0.750000 0.737714 0.925506 Br\n0.250000 0.305115 0.081358 Br\n0.750000 0.607395 0.460462 O\n0.250000 0.273625 0.542694 O\n0.750000 0.040085 0.642782 O\n0.250000 0.990489 0.378635 O\n",
"nsites": 9,
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],
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"volume": 166.84193621864907,
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"formula_full": "Li1 Pr2 Br2 O4",
"formula_reduced": "LiPr2(BrO2)2",
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{
"id": "mp-1070127",
"created_at": "2022-09-04T14:46:29.050581Z",
"structure_string": "Ge1 H4\n1.0\n2.470919 -2.595558 0.000000\n2.470919 2.595558 0.000000\n0.000000 0.000000 5.205687\nGe H\n1 4\ndirect\n0.500000 0.500000 0.500000 Ge\n0.422587 0.422587 0.000000 H\n0.577413 0.577413 0.000000 H\n0.500000 0.000000 0.500000 H\n0.000000 0.500000 0.500000 H\n",
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"formula_full": "Ge1 H4",
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"updated_at": "2021-11-28T01:37:39.805000Z",
"spacegroup": 65
},
{
"id": "mp-1178032",
"created_at": "2022-09-04T14:46:29.054773Z",
"structure_string": "Li4 Cr2 Cu2 O8\n1.0\n2.069087 4.689113 -0.000002\n0.000002 -0.000002 5.763061\n5.127952 -0.194514 0.000002\nLi Cr Cu O\n4 2 2 8\ndirect\n0.499999 0.249906 0.000002 Li\n0.000001 0.749970 0.499998 Li\n0.500000 0.000097 0.499998 Li\n0.000000 0.500006 0.000001 Li\n0.499997 0.500741 0.500003 Cr\n0.000008 0.000747 0.000004 Cr\n0.999995 0.249755 0.499998 Cu\n0.500003 0.749720 0.999999 Cu\n0.767882 0.249818 0.267261 O\n0.267997 0.749810 0.767392 O\n0.232116 0.249819 0.732734 O\n0.732003 0.749812 0.232607 O\n0.235679 0.999878 0.235955 O\n0.735591 0.500021 0.736057 O\n0.264406 0.500020 0.263943 O\n0.764322 0.999880 0.764048 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Cr-Cu-Li-O",
"density": 4.559188083662437,
"density_atomic": 0.11355942958052,
"volume": 140.89538895275186,
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"formula_full": "Li4 Cr2 Cu2 O8",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 119
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{
"id": "mp-26284",
"created_at": "2022-09-04T14:46:29.073355Z",
"structure_string": "Mn6 P6 O24\n1.0\n7.529076 0.003485 -0.000851\n3.770848 6.516724 0.000851\n-0.000313 0.000542 9.329102\nMn P O\n6 6 24\ndirect\n0.947873 0.446687 0.468684 Mn\n0.605716 0.947549 0.468797 Mn\n0.553313 0.052127 0.968684 Mn\n0.052451 0.394284 0.968797 Mn\n0.394464 0.553616 0.968893 Mn\n0.446384 0.605536 0.468893 Mn\n0.666888 0.666946 0.170596 P\n0.999633 0.000416 0.023312 P\n0.666883 0.666480 0.779389 P\n0.999584 0.000367 0.523312 P\n0.333520 0.333117 0.279389 P\n0.333054 0.333112 0.670596 P\n0.667120 0.667023 0.609324 O\n0.891659 0.883898 0.465032 O\n0.534597 0.143592 0.623027 O\n0.391612 0.116117 0.331594 O\n0.678782 0.856347 0.123025 O\n0.116102 0.108341 0.965032 O\n0.608835 0.507841 0.830999 O\n0.333164 0.332157 0.843425 O\n0.000319 0.999805 0.685785 O\n0.508011 0.883684 0.831436 O\n0.224409 0.892168 0.465290 O\n0.332977 0.332880 0.109324 O\n0.774705 0.116974 0.965330 O\n0.465569 0.678945 0.123848 O\n0.000195 0.999681 0.185785 O\n0.883883 0.608388 0.831594 O\n0.143653 0.321218 0.623025 O\n0.107832 0.775591 0.965290 O\n0.883026 0.225295 0.465330 O\n0.116316 0.491989 0.331436 O\n0.667843 0.666836 0.343425 O\n0.492159 0.391165 0.330999 O\n0.856408 0.465403 0.123027 O\n0.321055 0.534431 0.623848 O\n",
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"elements": [
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"density": 3.263884080575373,
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"volume": 457.60894804289165,
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"formula_full": "Mn6 P6 O24",
"formula_reduced": "MnPO4",
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"energy": -288.52701901,
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{
"id": "mp-972794",
"created_at": "2022-09-04T14:46:29.082123Z",
"structure_string": "Si2 Sb6\n1.0\n3.224847 -5.585599 0.000000\n3.224847 5.585599 0.000000\n0.000000 0.000000 5.562229\nSi Sb\n2 6\ndirect\n0.333333 0.666667 0.750000 Si\n0.666667 0.333333 0.250000 Si\n0.174630 0.349260 0.250000 Sb\n0.650740 0.825370 0.250000 Sb\n0.174630 0.825370 0.250000 Sb\n0.825370 0.650740 0.750000 Sb\n0.349260 0.174630 0.750000 Sb\n0.825370 0.174630 0.750000 Sb\n",
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{
"id": "mp-6790",
"created_at": "2022-09-04T14:46:29.097645Z",
"structure_string": "Ba2 Y1 Cu4 O8\n1.0\n1.949802 -13.751889 0.000000\n1.949802 13.751889 0.000000\n0.000000 0.000000 3.889922\nBa Y Cu O\n2 1 4 8\ndirect\n0.364270 0.635730 0.500000 Ba\n0.635730 0.364270 0.500000 Ba\n0.500000 0.500000 0.500000 Y\n0.061550 0.938450 0.000000 Cu\n0.938450 0.061550 0.000000 Cu\n0.212652 0.787348 0.000000 Cu\n0.787348 0.212652 0.000000 Cu\n0.145409 0.854591 0.000000 O\n0.854591 0.145409 0.000000 O\n0.552094 0.447906 0.000000 O\n0.447906 0.552094 0.000000 O\n0.052278 0.947722 0.500000 O\n0.947722 0.052278 0.500000 O\n0.718481 0.281519 0.000000 O\n0.281519 0.718481 0.000000 O\n",
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{
"id": "mp-1224731",
"created_at": "2022-09-04T14:46:28.638460Z",
"structure_string": "Gd12 S6 O4 F16\n1.0\n0.000000 0.000000 -3.789632\n-6.648748 -11.644981 0.000000\n-6.646174 11.643609 0.000000\nGd S O F\n12 6 4 16\ndirect\n0.750000 0.611386 0.473512 Gd\n0.750000 0.526838 0.128901 Gd\n0.750000 0.862390 0.386010 Gd\n0.250000 0.398982 0.538134 Gd\n0.250000 0.474823 0.874334 Gd\n0.250000 0.141088 0.604351 Gd\n0.750000 0.942944 0.718056 Gd\n0.750000 0.282652 0.224579 Gd\n0.750000 0.764054 0.052585 Gd\n0.250000 0.053918 0.290357 Gd\n0.250000 0.707652 0.763716 Gd\n0.250000 0.236352 0.942462 Gd\n0.750000 0.273232 0.801873 S\n0.750000 0.196521 0.474244 S\n0.750000 0.526975 0.718355 S\n0.250000 0.723493 0.193681 S\n0.250000 0.811712 0.531801 S\n0.250000 0.467804 0.281769 S\n0.750000 0.567284 0.979937 O\n0.250000 0.983024 0.418265 O\n0.250000 0.583075 0.563515 O\n0.250000 0.431610 0.019698 O\n0.750000 0.102906 0.902283 F\n0.750000 0.098444 0.202384 F\n0.750000 0.797308 0.894203 F\n0.250000 0.896590 0.098315 F\n0.250000 0.903121 0.800852 F\n0.250000 0.198739 0.101290 F\n0.750000 0.752104 0.681819 F\n0.750000 0.316883 0.068791 F\n0.750000 0.930905 0.249248 F\n0.250000 0.253618 0.323353 F\n0.250000 0.680494 0.927721 F\n0.250000 0.066881 0.744976 F\n0.750000 0.666327 0.333098 F\n0.250000 0.336247 0.669842 F\n0.750000 0.021297 0.588354 F\n0.750000 0.410327 0.433335 F\n",
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{
"id": "mp-753242",
"created_at": "2022-09-04T14:46:28.707611Z",
"structure_string": "Li4 Mn4 F16\n1.0\n4.981288 0.000000 0.000000\n0.000000 7.523199 0.000000\n0.000000 1.706867 7.448967\nLi Mn F\n4 4 16\ndirect\n0.240786 0.162008 0.142119 Li\n0.259214 0.662008 0.142119 Li\n0.740786 0.337992 0.857881 Li\n0.759214 0.837992 0.857881 Li\n0.749686 0.317830 0.316065 Mn\n0.750314 0.817830 0.316065 Mn\n0.249686 0.182170 0.683935 Mn\n0.250314 0.682170 0.683935 Mn\n0.570735 0.305732 0.091222 F\n0.929265 0.805732 0.091222 F\n0.055886 0.414488 0.198390 F\n0.444114 0.914488 0.198390 F\n0.913549 0.066515 0.311102 F\n0.586451 0.566515 0.311102 F\n0.445340 0.203282 0.441140 F\n0.054660 0.703282 0.441140 F\n0.945340 0.296718 0.558860 F\n0.554660 0.796718 0.558860 F\n0.413549 0.433485 0.688898 F\n0.086451 0.933485 0.688898 F\n0.555886 0.085512 0.801610 F\n0.944114 0.585512 0.801610 F\n0.070735 0.194268 0.908778 F\n0.429265 0.694268 0.908778 F\n",
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"formation_energy_per_atom": null,
"energy_uncorrected": -127.63978247,
"band_gap": 0.5276000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.000028,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.452000Z",
"spacegroup": 14
},
{
"id": "mp-558240",
"created_at": "2022-09-04T14:46:27.296790Z",
"structure_string": "K6 Al8 P4 O16 F18\n1.0\n14.026411 0.000000 0.000000\n0.000000 6.825814 0.000000\n0.000000 2.049459 7.096382\nK Al P O F\n6 8 4 16 18\ndirect\n0.509722 0.811861 0.790754 K\n0.490278 0.188139 0.209246 K\n0.750000 0.080288 0.458933 K\n0.009722 0.188139 0.209246 K\n0.990278 0.811861 0.790754 K\n0.250000 0.919712 0.541067 K\n0.377910 0.327948 0.680953 Al\n0.250000 0.973088 0.052137 Al\n0.250000 0.484140 0.038556 Al\n0.877910 0.672052 0.319047 Al\n0.622090 0.672052 0.319047 Al\n0.122090 0.327948 0.680953 Al\n0.750000 0.026912 0.947863 Al\n0.750000 0.515860 0.961444 Al\n0.102256 0.652763 0.284716 P\n0.897744 0.347237 0.715284 P\n0.397744 0.652763 0.284716 P\n0.602256 0.347237 0.715284 P\n0.845976 0.137604 0.776530 O\n0.105231 0.576864 0.501824 O\n0.650322 0.500850 0.804952 O\n0.894769 0.423136 0.498176 O\n0.001505 0.316688 0.788626 O\n0.605231 0.423136 0.498176 O\n0.345976 0.862396 0.223470 O\n0.150322 0.499150 0.195048 O\n0.654024 0.137604 0.776530 O\n0.154024 0.862396 0.223470 O\n0.349678 0.499150 0.195048 O\n0.394769 0.576864 0.501824 O\n0.498495 0.316688 0.788626 O\n0.849678 0.500850 0.804952 O\n0.998495 0.683312 0.211374 O\n0.501505 0.683312 0.211374 O\n0.250000 0.204540 0.132089 F\n0.091931 0.154826 0.546192 F\n0.750000 0.795460 0.867911 F\n0.156098 0.091187 0.878892 F\n0.250000 0.322657 0.609943 F\n0.343902 0.091187 0.878892 F\n0.250000 0.765538 0.935181 F\n0.661013 0.526840 0.147164 F\n0.750000 0.234462 0.064819 F\n0.750000 0.677343 0.390057 F\n0.161013 0.473160 0.852836 F\n0.408069 0.154826 0.546192 F\n0.908069 0.845174 0.453808 F\n0.838987 0.526840 0.147164 F\n0.338987 0.473160 0.852836 F\n0.591931 0.845174 0.453808 F\n0.843902 0.908813 0.121108 F\n0.656098 0.908813 0.121108 F\n",
"nsites": 52,
"nelements": 5,
"elements": [
"K",
"Al",
"P",
"O",
"F"
],
"chemical_system": "Al-F-K-O-P",
"density": 2.8651636152583984,
"density_atomic": 0.07653592719260234,
"volume": 679.4194819008623,
"volume_molar": 7.8683841444101255,
"formula_full": "K6 Al8 P4 O16 F18",
"formula_reduced": "K3Al4P2O8F9",
"formula_anonymous": "A2B3C4D8E9",
"energy": -347.66789549,
"energy_per_atom": -6.685921067115384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -328.35989549,
"band_gap": 5.5755,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014667,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:37.988000Z",
"spacegroup": 11
}
]
}