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{
"id": "mp-1094622",
"created_at": "2022-09-04T14:44:52.980999Z",
"structure_string": "Mg2 Ga4\n1.0\n1.625622 -7.328712 0.000000\n1.625622 7.328712 0.000000\n0.000000 0.000000 4.871674\nMg Ga\n2 4\ndirect\n0.107214 0.892786 0.500000 Mg\n0.785616 0.214384 0.500000 Mg\n0.992520 0.007480 0.000000 Ga\n0.334335 0.665665 0.000000 Ga\n0.668151 0.331849 0.000000 Ga\n0.445499 0.554501 0.500000 Ga\n",
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{
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"structure_string": "Ba2 Mg1 Nb6 N2 O14\n1.0\n9.060434 0.063684 -0.000051\n0.068883 10.400614 2.009507\n-0.000057 0.000192 4.018168\nBa Mg Nb N O\n2 1 6 2 14\ndirect\n0.251370 0.971454 0.011639 Ba\n0.739005 0.040023 0.978218 Ba\n0.067578 0.557083 0.219363 Mg\n0.043445 0.264702 0.365774 Nb\n0.281012 0.451109 0.772422 Nb\n0.435247 0.262775 0.366638 Nb\n0.563310 0.732787 0.631482 Nb\n0.735577 0.525230 0.235202 Nb\n0.929931 0.741807 0.626898 Nb\n0.748323 0.588665 0.703434 N\n0.908787 0.415172 0.290311 N\n0.068964 0.870202 0.562322 O\n0.097543 0.292055 0.851960 O\n0.099383 0.585287 0.705250 O\n0.242752 0.430092 0.282925 O\n0.248944 0.161416 0.417227 O\n0.415482 0.581426 0.707229 O\n0.422305 0.276439 0.859772 O\n0.423303 0.866478 0.564230 O\n0.571561 0.128756 0.433901 O\n0.589134 0.713810 0.140911 O\n0.577311 0.411817 0.291915 O\n0.750894 0.852467 0.571711 O\n0.923744 0.707649 0.143963 O\n0.918362 0.129322 0.433670 O\n",
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"elements": [
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"formula_full": "Ba2 Mg1 Nb6 N2 O14",
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"updated_at": "2021-11-28T01:36:45.455000Z",
"spacegroup": 8
},
{
"id": "mp-1258846",
"created_at": "2022-09-04T14:44:52.992461Z",
"structure_string": "Mn4 Zn6 Si8 O28\n1.0\n3.884761 8.351031 0.000000\n-3.884761 8.351031 0.000000\n0.000000 5.439260 8.336495\nMn Zn Si O\n4 6 8 28\ndirect\n0.789297 0.210703 0.750000 Mn\n0.210703 0.789297 0.250000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.055845 0.275247 0.105874 Zn\n0.724753 0.944155 0.394126 Zn\n0.275247 0.055845 0.605874 Zn\n0.395733 0.604267 0.750000 Zn\n0.944155 0.724753 0.894126 Zn\n0.604267 0.395733 0.250000 Zn\n0.539967 0.091153 0.703927 Si\n0.091153 0.539967 0.203927 Si\n0.514962 0.244944 0.104338 Si\n0.244944 0.514962 0.604338 Si\n0.908847 0.460033 0.796073 Si\n0.485038 0.755056 0.895662 Si\n0.755056 0.485038 0.395662 Si\n0.460033 0.908847 0.296073 Si\n0.826550 0.311657 0.324669 O\n0.965497 0.884769 0.411800 O\n0.454426 0.643932 0.087778 O\n0.884769 0.965497 0.911800 O\n0.238978 0.970942 0.322167 O\n0.061345 0.506148 0.628528 O\n0.643932 0.454426 0.587778 O\n0.029058 0.761022 0.177833 O\n0.938655 0.493852 0.371472 O\n0.620134 0.684330 0.274449 O\n0.034503 0.115231 0.588200 O\n0.761022 0.029058 0.677833 O\n0.493852 0.938655 0.871472 O\n0.311657 0.826550 0.824669 O\n0.684330 0.620134 0.774449 O\n0.970942 0.238978 0.822167 O\n0.907238 0.500024 0.939043 O\n0.379866 0.315670 0.725551 O\n0.499976 0.092762 0.560957 O\n0.315670 0.379866 0.225551 O\n0.506148 0.061345 0.128528 O\n0.115231 0.034503 0.088200 O\n0.500024 0.907238 0.439043 O\n0.545574 0.356068 0.912222 O\n0.092762 0.499976 0.060957 O\n0.356068 0.545574 0.412222 O\n0.688343 0.173450 0.175331 O\n0.173450 0.688343 0.675331 O\n",
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],
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"volume": 540.9011323693325,
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"formula_full": "Mn4 Zn6 Si8 O28",
"formula_reduced": "Mn2Zn3(Si2O7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -342.88198270000004,
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},
{
"id": "mp-1212369",
"created_at": "2022-09-04T14:44:53.060185Z",
"structure_string": "Ho2 Cu1 Si4 O12\n1.0\n-4.814782 0.000000 0.000000\n1.587458 6.905405 0.000000\n-0.486395 -3.223311 -7.110682\nHo Cu Si O\n2 1 4 12\ndirect\n0.963324 0.772317 0.550633 Ho\n0.036676 0.227683 0.449367 Ho\n0.000000 0.000000 0.000000 Cu\n0.424941 0.611265 0.796128 Si\n0.575059 0.388735 0.203872 Si\n0.545189 0.177514 0.785665 Si\n0.454811 0.822486 0.214335 Si\n0.734490 0.764888 0.803786 O\n0.265510 0.235112 0.196214 O\n0.711903 0.298266 0.994206 O\n0.288097 0.701734 0.005794 O\n0.780375 0.423637 0.376410 O\n0.219625 0.576363 0.623590 O\n0.741962 0.990478 0.205854 O\n0.258038 0.009522 0.794146 O\n0.442160 0.358357 0.734965 O\n0.557840 0.641643 0.265035 O\n0.766068 0.073205 0.625360 O\n0.233932 0.926795 0.374640 O\n",
"nsites": 19,
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"density": 4.900795432560056,
"density_atomic": 0.0803667786852071,
"volume": 236.41609519304126,
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"formula_full": "Ho2 Cu1 Si4 O12",
"formula_reduced": "Ho2Cu(SiO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -155.94482905,
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"spacegroup": 2
},
{
"id": "mp-1031661",
"created_at": "2022-09-04T14:44:53.072385Z",
"structure_string": "K1 Rb1 Mg6 O7\n1.0\n4.147520 0.000000 0.000000\n0.000000 4.147520 0.000000\n0.000000 0.000000 13.942313\nK Rb Mg O\n1 1 6 7\ndirect\n0.000000 0.000000 0.992426 K\n0.000000 0.000000 0.509637 Rb\n0.500000 0.500000 0.082612 Mg\n0.500000 0.500000 0.397955 Mg\n0.000000 0.500000 0.241065 Mg\n0.000000 0.500000 0.769614 Mg\n0.500000 0.000000 0.241065 Mg\n0.500000 0.000000 0.769614 Mg\n0.000000 0.000000 0.240263 O\n0.000000 0.000000 0.764872 O\n0.500000 0.500000 0.775033 O\n0.000000 0.500000 0.094151 O\n0.000000 0.500000 0.388772 O\n0.500000 0.000000 0.094151 O\n0.500000 0.000000 0.388772 O\n",
"nsites": 15,
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"elements": [
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],
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"energy": -77.03765625,
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{
"id": "mp-755694",
"created_at": "2022-09-04T14:44:53.096841Z",
"structure_string": "Li8 Al4 V4 O16\n1.0\n3.766243 3.853273 -0.000009\n-7.532624 7.706682 0.000007\n-0.000010 -0.000004 6.424325\nLi Al V O\n8 4 4 16\ndirect\n0.317834 0.341114 0.500015 Li\n0.317861 0.841056 0.500004 Li\n0.682147 0.158949 0.999988 Li\n0.682160 0.658883 0.999999 Li\n0.188258 0.094135 0.750009 Li\n0.188206 0.594089 0.749999 Li\n0.811781 0.405895 0.249996 Li\n0.811750 0.905877 0.250013 Li\n0.325230 0.337468 0.999969 Al\n0.325155 0.837348 0.000010 Al\n0.674866 0.162682 0.500019 Al\n0.674786 0.662523 0.500016 Al\n0.176133 0.588052 0.250027 V\n0.823862 0.411904 0.750014 V\n0.176155 0.088086 0.249984 V\n0.823870 0.911961 0.749988 V\n0.195921 0.407443 0.227190 O\n0.195902 0.907422 0.227197 O\n0.185185 0.402059 0.772825 O\n0.185128 0.902045 0.772799 O\n0.804141 0.092554 0.727238 O\n0.804044 0.592608 0.727143 O\n0.814899 0.097992 0.272807 O\n0.814814 0.597906 0.272817 O\n0.297239 0.172385 0.008567 O\n0.297198 0.672416 0.008479 O\n0.655042 0.351449 0.991505 O\n0.655232 0.851363 0.991443 O\n0.344770 0.148651 0.491431 O\n0.344841 0.648550 0.491492 O\n0.702780 0.327549 0.508447 O\n0.702811 0.827586 0.508571 O\n",
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{
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"created_at": "2022-09-04T14:44:53.012524Z",
"structure_string": "Mg14 Nb1 Ni1 O16\n1.0\n8.621103 0.000000 0.000000\n0.000000 8.670552 0.000000\n0.000000 0.000000 4.246830\nMg Nb Ni O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.235048 0.500000 Mg\n0.000000 0.764952 0.500000 Mg\n0.500000 0.246920 0.500000 Mg\n0.500000 0.753080 0.500000 Mg\n0.247922 0.000000 0.500000 Mg\n0.258342 0.500000 0.500000 Mg\n0.752078 0.000000 0.500000 Mg\n0.741658 0.500000 0.500000 Mg\n0.251127 0.240776 0.000000 Mg\n0.251127 0.759224 0.000000 Mg\n0.748873 0.240776 0.000000 Mg\n0.748873 0.759224 0.000000 Mg\n0.000000 0.500000 0.000000 Nb\n0.000000 0.000000 0.000000 Ni\n0.266872 0.000000 0.000000 O\n0.255649 0.500000 0.000000 O\n0.733128 0.000000 0.000000 O\n0.744351 0.500000 0.000000 O\n0.248152 0.251315 0.500000 O\n0.248152 0.748685 0.500000 O\n0.751848 0.251315 0.500000 O\n0.751848 0.748685 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.254886 0.000000 O\n0.000000 0.745114 0.000000 O\n0.500000 0.253738 0.000000 O\n0.500000 0.746262 0.000000 O\n",
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{
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{
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{
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"structure_string": "Li4 Si8 Ni4 O24\n1.0\n5.343277 0.000000 0.000000\n2.671638 -4.652805 11.093481\n0.000000 -9.305610 0.000000\nLi Si Ni O\n4 8 4 24\ndirect\n0.125000 0.750000 0.625000 Li\n0.875000 0.250000 0.375000 Li\n0.625000 0.750000 0.125000 Li\n0.375000 0.250000 0.875000 Li\n0.958482 0.583036 0.458482 Si\n0.708482 0.083036 0.208482 Si\n0.458482 0.583036 0.958482 Si\n0.208482 0.083036 0.708482 Si\n0.291518 0.916964 0.291518 Si\n0.041518 0.416964 0.041518 Si\n0.791518 0.916964 0.791518 Si\n0.541518 0.416964 0.541518 Si\n0.375000 0.250000 0.375000 Ni\n0.125000 0.750000 0.125000 Ni\n0.625000 0.750000 0.625000 Ni\n0.875000 0.250000 0.875000 Ni\n0.750000 0.500000 0.487085 O\n0.500000 0.000000 0.237085 O\n0.250000 0.500000 0.987085 O\n0.000000 0.000000 0.737085 O\n0.250000 0.500000 0.512915 O\n0.000000 0.000000 0.262915 O\n0.750000 0.500000 0.012915 O\n0.500000 0.000000 0.762915 O\n0.902718 0.666416 0.561379 O\n0.652718 0.166416 0.311379 O\n0.402718 0.666416 0.061379 O\n0.152718 0.166416 0.811379 O\n0.347282 0.833584 0.477795 O\n0.097282 0.333584 0.227795 O\n0.847282 0.833584 0.977795 O\n0.597282 0.333584 0.727795 O\n0.319134 0.833584 0.188621 O\n0.069134 0.333584 0.938621 O\n0.819134 0.833584 0.688621 O\n0.569134 0.333584 0.438621 O\n0.930866 0.666416 0.272205 O\n0.680866 0.166416 0.022205 O\n0.430866 0.666416 0.772205 O\n0.180866 0.166416 0.522205 O\n",
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],
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"formula_full": "Li4 Si8 Ni4 O24",
"formula_reduced": "LiSi2NiO6",
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"updated_at": "2021-11-28T01:36:44.780000Z",
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{
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"density_atomic": 0.04855596021003002,
"volume": 164.75835232988493,
"volume_molar": 12.402474863953014,
"formula_full": "Pr1 Y1 Al6",
"formula_reduced": "PrYAl6",
"formula_anonymous": "ABC6",
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"updated_at": "2021-11-28T01:36:45.859000Z",
"spacegroup": 187
},
{
"id": "mp-4484",
"created_at": "2022-09-04T14:44:53.053394Z",
"structure_string": "Ba1 P2 Ru2\n1.0\n-2.035251 2.035251 6.115142\n2.035251 -2.035251 6.115142\n2.035251 2.035251 -6.115142\nBa P Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.343241 0.343241 0.000000 P\n0.656759 0.656759 0.000000 P\n0.750000 0.250000 0.500000 Ru\n0.250000 0.750000 0.500000 Ru\n",
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"elements": [
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"density": 6.5786940331558315,
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"formula_full": "Ba1 P2 Ru2",
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"energy": -36.00390732,
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"updated_at": "2021-11-28T01:36:46.193000Z",
"spacegroup": 139
}
]
}