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{
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{
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{
"id": "mp-756862",
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"structure_string": "Li7 Fe5 O12\n1.0\n4.382485 2.622330 0.000000\n-4.382485 2.622330 0.000000\n0.000000 1.464108 9.556343\nLi Fe O\n7 5 12\ndirect\n0.748520 0.251480 0.000000 Li\n0.828230 0.656050 0.757991 Li\n0.667059 0.840697 0.244204 Li\n0.343950 0.171770 0.242009 Li\n0.159303 0.332941 0.755796 Li\n0.253919 0.746081 0.500000 Li\n0.077038 0.922962 0.000000 Li\n0.921962 0.078038 0.500000 Fe\n0.999974 0.511765 0.241870 Fe\n0.488235 0.000026 0.758130 Fe\n0.579327 0.420673 0.500000 Fe\n0.421126 0.578874 0.000000 Fe\n0.074956 0.253959 0.116243 O\n0.746041 0.925044 0.883757 O\n0.842866 0.339991 0.629497 O\n0.660009 0.157134 0.370503 O\n0.709421 0.546961 0.122448 O\n0.453039 0.290579 0.877552 O\n0.564577 0.729441 0.616914 O\n0.270559 0.435423 0.383086 O\n0.360147 0.839077 0.126984 O\n0.160923 0.639853 0.873016 O\n0.227265 0.058447 0.620721 O\n0.941553 0.772735 0.379279 O\n",
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{
"id": "mp-1312729",
"created_at": "2022-09-04T14:44:19.610215Z",
"structure_string": "Li6 Ti2 Cr4 O12\n1.0\n-0.001084 -1.544525 2.521929\n8.582241 -8.295860 -5.071684\n3.490276 4.148879 2.532475\nLi Ti Cr O\n6 2 4 12\ndirect\n0.000007 0.666574 0.834633 Li\n0.499992 0.166771 0.332068 Li\n0.000003 0.998472 0.496149 Li\n0.499856 0.497754 0.994178 Li\n0.000128 0.335447 0.172115 Li\n0.499996 0.834975 0.670776 Li\n0.999295 0.664266 0.336601 Ti\n0.500624 0.169177 0.830031 Ti\n0.500402 0.500438 0.500172 Cr\n0.999648 0.332792 0.666706 Cr\n0.999666 0.000285 0.001357 Cr\n0.500375 0.833034 0.165265 Cr\n0.000046 0.502808 0.265153 O\n0.499048 0.005734 0.769933 O\n0.001001 0.827590 0.396818 O\n0.500028 0.330706 0.901639 O\n0.999800 0.839662 0.936550 O\n0.499747 0.339648 0.437955 O\n0.000256 0.493688 0.728741 O\n0.500212 0.993629 0.230125 O\n0.002049 0.170584 0.591363 O\n0.501162 0.671727 0.098583 O\n0.998940 0.161512 0.067953 O\n0.497719 0.662730 0.575144 O\n",
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{
"id": "mp-1211338",
"created_at": "2022-09-04T14:44:19.616397Z",
"structure_string": "K2 Tm2 C4 O12\n1.0\n4.727849 4.247038 0.000000\n-4.727849 4.247038 0.000000\n0.000000 2.491395 6.498376\nK Tm C O\n2 2 4 12\ndirect\n0.620271 0.379729 0.750000 K\n0.379729 0.620271 0.250000 K\n0.095932 0.904068 0.750000 Tm\n0.904068 0.095932 0.250000 Tm\n0.645855 0.890815 0.754761 C\n0.354145 0.109185 0.245239 C\n0.109185 0.354145 0.745239 C\n0.890815 0.645855 0.254761 C\n0.441062 0.895326 0.777917 O\n0.558938 0.104674 0.222083 O\n0.104674 0.558938 0.722083 O\n0.895326 0.441062 0.277917 O\n0.718180 0.751965 0.881980 O\n0.281820 0.248035 0.118020 O\n0.248035 0.281820 0.618020 O\n0.751965 0.718180 0.381980 O\n0.798725 0.033189 0.603219 O\n0.201275 0.966811 0.396781 O\n0.966811 0.201275 0.896781 O\n0.033189 0.798725 0.103219 O\n",
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{
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{
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{
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"structure_string": "Pr1 Ho1 Zn2\n1.0\n0.000000 3.631283 3.631283\n3.631283 0.000000 3.631283\n3.631283 3.631283 0.000000\nPr Ho Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Ho\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
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"nelements": 3,
"elements": [
"Pr",
"Ho",
"Zn"
],
"chemical_system": "Ho-Pr-Zn",
"density": 7.571435283393144,
"density_atomic": 0.04176857955024051,
"volume": 95.76576563224226,
"volume_molar": 14.417873015663332,
"formula_full": "Pr1 Ho1 Zn2",
"formula_reduced": "PrHoZn2",
"formula_anonymous": "ABC2",
"energy": -13.15301364,
"energy_per_atom": -3.28825341,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.15301364,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0424877,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.193000Z",
"spacegroup": 225
},
{
"id": "mp-1177252",
"created_at": "2022-09-04T14:44:19.591011Z",
"structure_string": "Li32 Ti8 O32\n1.0\n9.267762 0.000000 0.000000\n0.080431 9.424098 0.000000\n0.096871 0.061473 9.426134\nLi Ti O\n32 8 32\ndirect\n0.099812 0.133626 0.360368 Li\n0.104696 0.635419 0.135951 Li\n0.124331 0.354415 0.131910 Li\n0.124508 0.859713 0.353321 Li\n0.180008 0.917839 0.634831 Li\n0.331663 0.568637 0.864598 Li\n0.328985 0.844275 0.889351 Li\n0.306821 0.324860 0.599011 Li\n0.380046 0.835949 0.387395 Li\n0.376239 0.327815 0.105050 Li\n0.398043 0.131740 0.861631 Li\n0.402667 0.628238 0.616195 Li\n0.553045 0.384086 0.395726 Li\n0.539540 0.892857 0.097569 Li\n0.616364 0.664167 0.891379 Li\n0.600761 0.160095 0.617038 Li\n0.627820 0.631135 0.357997 Li\n0.622194 0.131641 0.150809 Li\n0.647468 0.892917 0.378210 Li\n0.649641 0.395659 0.123943 Li\n0.672698 0.103736 0.884439 Li\n0.676657 0.602604 0.622040 Li\n0.827531 0.101336 0.384314 Li\n0.832235 0.600969 0.117855 Li\n0.877740 0.393313 0.622068 Li\n0.892671 0.897268 0.874131 Li\n0.885236 0.641124 0.856432 Li\n0.886959 0.136879 0.642209 Li\n0.905336 0.655697 0.388447 Li\n0.894224 0.154193 0.114513 Li\n0.943867 0.389893 0.887797 Li\n0.913334 0.876381 0.611385 Li\n0.125983 0.125668 0.865445 Ti\n0.123837 0.620036 0.631765 Ti\n0.377408 0.118941 0.361764 Ti\n0.383505 0.621004 0.148376 Ti\n0.631959 0.384632 0.850715 Ti\n0.626753 0.881625 0.653591 Ti\n0.864838 0.377538 0.347931 Ti\n0.863062 0.877434 0.151352 Ti\n0.984767 0.518801 0.734552 O\n0.007202 0.008667 0.744749 O\n0.033277 0.751867 0.510860 O\n0.019950 0.240834 0.991582 O\n0.255184 0.015169 0.952125 O\n0.252294 0.510437 0.545754 O\n0.247385 0.234518 0.765274 O\n0.250562 0.726879 0.739165 O\n0.265212 0.229871 0.250063 O\n0.265617 0.731994 0.253402 O\n0.250828 0.996334 0.449499 O\n0.262842 0.502615 0.053497 O\n0.468079 0.232929 0.489274 O\n0.466014 0.730945 0.005770 O\n0.521541 0.507639 0.237420 O\n0.512404 0.000374 0.269300 O\n0.534291 0.008150 0.763807 O\n0.527494 0.520364 0.756495 O\n0.546291 0.264384 0.984077 O\n0.543171 0.760177 0.519661 O\n0.749546 0.496639 0.959787 O\n0.742341 0.994921 0.541210 O\n0.743560 0.267292 0.739760 O\n0.753164 0.769757 0.754742 O\n0.750611 0.259809 0.243608 O\n0.756527 0.757315 0.262911 O\n0.756188 0.495923 0.464084 O\n0.751463 0.996446 0.039858 O\n0.948832 0.250995 0.469694 O\n0.950030 0.753137 0.027643 O\n0.966052 0.997002 0.262216 O\n0.970620 0.497620 0.236003 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 2.2530207558252924,
"density_atomic": 0.08745491481203195,
"volume": 823.281346219942,
"volume_molar": 6.885994655581646,
"formula_full": "Li32 Ti8 O32",
"formula_reduced": "Li4TiO4",
"formula_anonymous": "AB4C4",
"energy": -473.3011130499999,
"energy_per_atom": -6.573626570138888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -451.31711305,
"band_gap": 3.3205,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033467,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.354000Z",
"spacegroup": 1
}
]
}