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{
"id": "mp-556509",
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"structure_string": "U2 Ti2 Nb4 O20\n1.0\n0.000000 6.303714 8.643062\n3.652154 0.000000 8.643062\n3.652154 6.303714 0.000000\nU Ti Nb O\n2 2 4 20\ndirect\n0.750000 0.750000 0.750000 U\n0.500000 0.500000 0.500000 U\n0.250000 0.250000 0.250000 Ti\n0.000000 0.000000 0.000000 Ti\n0.029418 0.029418 0.470582 Nb\n0.779418 0.779418 0.220582 Nb\n0.470582 0.470582 0.029418 Nb\n0.220582 0.220582 0.779418 Nb\n0.703364 0.296636 0.703364 O\n0.953364 0.546636 0.953364 O\n0.950963 0.551694 0.346855 O\n0.604438 0.604438 0.395562 O\n0.099512 0.903145 0.698306 O\n0.698306 0.299037 0.099512 O\n0.296636 0.703364 0.296636 O\n0.551694 0.950963 0.150488 O\n0.546636 0.953364 0.546636 O\n0.903145 0.099512 0.299037 O\n0.150488 0.346855 0.551694 O\n0.134279 0.134279 0.365721 O\n0.365721 0.365721 0.134279 O\n0.854438 0.854438 0.645562 O\n0.395562 0.395562 0.604438 O\n0.115721 0.115721 0.884279 O\n0.645562 0.645562 0.854438 O\n0.884279 0.884279 0.115721 O\n0.346855 0.150488 0.950963 O\n0.299037 0.698306 0.903145 O\n",
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{
"id": "mp-1385829",
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"structure_string": "Ca1 Mn2 N2\n1.0\n3.266582 0.000000 0.000000\n0.000000 3.266582 0.000000\n0.000000 0.000000 6.775199\nCa Mn N\n1 2 2\ndirect\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.647886 Mn\n0.000000 0.000000 0.352114 Mn\n0.000000 0.500000 0.244115 N\n0.500000 0.000000 0.755885 N\n",
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"formula_full": "Ca1 Mn2 N2",
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"updated_at": "2021-11-28T01:35:02.134000Z",
"spacegroup": 115
},
{
"id": "mp-1225056",
"created_at": "2022-09-04T14:40:39.132116Z",
"structure_string": "Ga1 Fe1 Bi2 O6\n1.0\n3.750075 0.000000 0.000000\n0.136927 5.932596 0.000000\n0.173889 1.394168 5.948044\nGa Fe Bi O\n1 1 2 6\ndirect\n0.542737 0.007942 0.553177 Ga\n0.548589 0.522529 0.066456 Fe\n0.001535 0.005252 0.002448 Bi\n0.003672 0.496415 0.504830 Bi\n0.569824 0.800702 0.370602 O\n0.571628 0.306514 0.880100 O\n0.042559 0.078840 0.623470 O\n0.043483 0.572866 0.120553 O\n0.544959 0.327560 0.372325 O\n0.547614 0.830180 0.871440 O\n",
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"formula_full": "Ga1 Fe1 Bi2 O6",
"formula_reduced": "GaFe(BiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -66.69200026,
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"spacegroup": 1
},
{
"id": "mp-27085",
"created_at": "2022-09-04T14:40:39.145496Z",
"structure_string": "Li4 Mn16 P12 O48\n1.0\n6.449106 0.000000 0.000000\n0.000000 9.943130 0.000000\n0.000000 0.000000 16.958376\nLi Mn P O\n4 16 12 48\ndirect\n0.000000 0.779312 0.402363 Li\n0.000000 0.220688 0.597637 Li\n0.500000 0.279312 0.097637 Li\n0.500000 0.720688 0.902363 Li\n0.000000 0.481842 0.134070 Mn\n0.000000 0.518158 0.865930 Mn\n0.000000 0.944457 0.905517 Mn\n0.000000 0.055543 0.094483 Mn\n0.752252 0.253069 0.304477 Mn\n0.752252 0.746931 0.695523 Mn\n0.747748 0.753069 0.195523 Mn\n0.747748 0.246931 0.804477 Mn\n0.500000 0.981842 0.365930 Mn\n0.500000 0.555543 0.405517 Mn\n0.500000 0.444457 0.594483 Mn\n0.500000 0.018158 0.634070 Mn\n0.252252 0.753069 0.195523 Mn\n0.252252 0.246931 0.804477 Mn\n0.247748 0.253069 0.304477 Mn\n0.247748 0.746931 0.695523 Mn\n0.500000 0.947714 0.829421 P\n0.500000 0.538978 0.784762 P\n0.500000 0.781464 0.534716 P\n0.500000 0.218536 0.465284 P\n0.500000 0.461022 0.215238 P\n0.500000 0.052286 0.170579 P\n0.000000 0.281464 0.965284 P\n0.000000 0.038978 0.715238 P\n0.000000 0.447714 0.670579 P\n0.000000 0.552286 0.329421 P\n0.000000 0.961022 0.284762 P\n0.000000 0.718536 0.034716 P\n0.000000 0.396029 0.320382 O\n0.191892 0.605910 0.373161 O\n0.191161 0.332047 0.916542 O\n0.191161 0.667953 0.083458 O\n0.194308 0.096508 0.674062 O\n0.194308 0.903492 0.325938 O\n0.305692 0.596508 0.825938 O\n0.500000 0.163372 0.549368 O\n0.308839 0.832047 0.583458 O\n0.308839 0.167953 0.416542 O\n0.308108 0.894090 0.873161 O\n0.308108 0.105910 0.126839 O\n0.500000 0.103971 0.820382 O\n0.500000 0.382978 0.778744 O\n0.500000 0.885104 0.742514 O\n0.500000 0.596428 0.697323 O\n0.000000 0.874344 0.027026 O\n0.000000 0.336628 0.049368 O\n0.000000 0.903572 0.197323 O\n0.000000 0.614896 0.242514 O\n0.000000 0.117022 0.278744 O\n0.191892 0.394090 0.626839 O\n0.000000 0.603971 0.679618 O\n0.000000 0.882978 0.721256 O\n0.000000 0.385104 0.757486 O\n0.000000 0.096428 0.802677 O\n0.000000 0.663372 0.950632 O\n0.000000 0.125656 0.972974 O\n0.808108 0.605910 0.373161 O\n0.808108 0.394090 0.626839 O\n0.808839 0.667953 0.083458 O\n0.808839 0.332047 0.916542 O\n0.805692 0.903492 0.325938 O\n0.805692 0.096508 0.674062 O\n0.694308 0.403492 0.174062 O\n0.694308 0.596508 0.825938 O\n0.691161 0.167953 0.416542 O\n0.691161 0.832047 0.583458 O\n0.691892 0.105910 0.126839 O\n0.691892 0.894090 0.873161 O\n0.500000 0.896029 0.179618 O\n0.500000 0.617022 0.221256 O\n0.500000 0.114896 0.257486 O\n0.500000 0.403572 0.302677 O\n0.500000 0.836628 0.450632 O\n0.500000 0.374344 0.472974 O\n0.500000 0.625656 0.527026 O\n0.305692 0.403492 0.174062 O\n",
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"elements": [
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],
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"density_atomic": 0.07356700809125456,
"volume": 1087.4439789744579,
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"formula_full": "Li4 Mn16 P12 O48",
"formula_reduced": "LiMn4(PO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -659.56364577,
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"spacegroup": 58
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{
"id": "mp-758638",
"created_at": "2022-09-04T14:40:39.156884Z",
"structure_string": "Li8 Co4 Si4 O16\n1.0\n5.013936 0.000000 0.000000\n0.000000 6.180735 0.000000\n0.000000 0.000000 10.900448\nLi Co Si O\n8 4 4 16\ndirect\n0.317186 0.998837 0.587261 Li\n0.682814 0.001163 0.412739 Li\n0.182814 0.998837 0.087261 Li\n0.317186 0.501163 0.587261 Li\n0.182814 0.501163 0.087261 Li\n0.817186 0.498837 0.912739 Li\n0.682814 0.498837 0.412739 Li\n0.817186 0.001163 0.912739 Li\n0.178836 0.750000 0.330765 Co\n0.321164 0.750000 0.830765 Co\n0.678836 0.250000 0.169235 Co\n0.821164 0.250000 0.669235 Co\n0.674017 0.750000 0.163183 Si\n0.825983 0.750000 0.663183 Si\n0.325983 0.250000 0.836817 Si\n0.174017 0.250000 0.336817 Si\n0.783122 0.968837 0.091321 O\n0.716878 0.968837 0.591321 O\n0.344367 0.750000 0.164186 O\n0.720244 0.750000 0.807575 O\n0.779756 0.750000 0.307575 O\n0.155633 0.750000 0.664186 O\n0.783122 0.531163 0.091321 O\n0.716878 0.531163 0.591321 O\n0.216878 0.468837 0.908679 O\n0.283122 0.468837 0.408679 O\n0.220244 0.250000 0.692425 O\n0.844367 0.250000 0.335814 O\n0.279756 0.250000 0.192425 O\n0.655633 0.250000 0.835814 O\n0.216878 0.031163 0.908679 O\n0.283122 0.031163 0.408679 O\n",
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"density_atomic": 0.09472982197932295,
"volume": 337.80280941501996,
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"formula_full": "Li8 Co4 Si4 O16",
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{
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"structure_string": "Gd1 Pa1 Tc2\n1.0\n0.000000 3.438752 3.438752\n3.438752 0.000000 3.438752\n3.438752 3.438752 0.000000\nGd Pa Tc\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 Pa\n0.250000 0.250000 0.250000 Tc\n0.750000 0.750000 0.750000 Tc\n",
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{
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"structure_string": "Ca8 V4 Cl4 O16\n1.0\n6.397960 0.000000 0.000000\n0.000000 7.204389 0.000000\n0.000000 0.000000 11.190288\nCa V Cl O\n8 4 4 16\ndirect\n0.858883 0.972593 0.250000 Ca\n0.141117 0.472593 0.250000 Ca\n0.379332 0.750000 0.000000 Ca\n0.620668 0.250000 0.500000 Ca\n0.858883 0.527407 0.750000 Ca\n0.141117 0.027407 0.750000 Ca\n0.379332 0.750000 0.500000 Ca\n0.620668 0.250000 0.000000 Ca\n0.873142 0.750000 0.000000 V\n0.126858 0.250000 0.000000 V\n0.873142 0.750000 0.500000 V\n0.126858 0.250000 0.500000 V\n0.509599 0.804816 0.750000 Cl\n0.490401 0.195184 0.250000 Cl\n0.490401 0.304816 0.750000 Cl\n0.509599 0.695184 0.250000 Cl\n0.034995 0.730677 0.124758 O\n0.291323 0.436053 0.029061 O\n0.034995 0.769323 0.875242 O\n0.291323 0.063947 0.529061 O\n0.965005 0.269323 0.875242 O\n0.708677 0.563947 0.529061 O\n0.034995 0.730677 0.375242 O\n0.291323 0.436053 0.470939 O\n0.708677 0.936053 0.029061 O\n0.291323 0.063947 0.970939 O\n0.708677 0.936053 0.470939 O\n0.965005 0.230677 0.375242 O\n0.708677 0.563947 0.970939 O\n0.965005 0.269323 0.624758 O\n0.965005 0.230677 0.124758 O\n0.034995 0.769323 0.624758 O\n",
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{
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"structure_string": "Na10 Ca1 Sn12\n1.0\n-5.652996 5.652996 5.652996\n5.652996 -5.652996 5.652996\n5.652996 5.652996 -5.652996\nNa Ca Sn\n10 1 12\ndirect\n0.250000 0.500000 0.750000 Na\n0.386529 0.386529 0.386529 Na\n0.000000 0.613471 0.000000 Na\n0.613471 0.000000 0.000000 Na\n0.000000 0.000000 0.613471 Na\n0.750000 0.500000 0.250000 Na\n0.250000 0.750000 0.500000 Na\n0.750000 0.250000 0.500000 Na\n0.500000 0.250000 0.750000 Na\n0.500000 0.750000 0.250000 Na\n0.000000 0.000000 0.000000 Ca\n0.629301 0.629301 0.817490 Sn\n0.000000 0.188188 0.370699 Sn\n0.188188 0.000000 0.370699 Sn\n0.811812 0.182510 0.811812 Sn\n0.182510 0.811812 0.811812 Sn\n0.817490 0.629301 0.629301 Sn\n0.000000 0.370699 0.188188 Sn\n0.370699 0.000000 0.188188 Sn\n0.629301 0.817490 0.629301 Sn\n0.188188 0.370699 0.000000 Sn\n0.370699 0.188188 0.000000 Sn\n0.811812 0.811812 0.182510 Sn\n",
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"volume": 722.5967864014533,
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"formula_full": "Na10 Ca1 Sn12",
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{
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"spacegroup": 9
},
{
"id": "mp-1180089",
"created_at": "2022-09-04T14:40:39.179468Z",
"structure_string": "Na1 Zr1 Cu3 Se4\n1.0\n6.035136 0.000000 0.000000\n0.000000 6.035136 0.000000\n0.000000 0.000000 6.035136\nNa Zr Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Zr\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.239675 0.239675 0.239675 Se\n0.760325 0.760325 0.239675 Se\n0.239675 0.760325 0.760325 Se\n0.760325 0.239675 0.760325 Se\n",
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{
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"structure_string": "Li2 Cu6 F20\n1.0\n7.226497 0.000000 0.000000\n0.000000 3.778757 0.000000\n0.000000 0.059249 14.384087\nLi Cu F\n2 6 20\ndirect\n0.417172 0.039918 0.428122 Li\n0.582828 0.039918 0.928122 Li\n0.095521 0.018567 0.028211 Cu\n0.002336 0.016108 0.281444 Cu\n0.590368 0.022165 0.129788 Cu\n0.904479 0.018567 0.528211 Cu\n0.997664 0.016108 0.781444 Cu\n0.409632 0.022165 0.629788 Cu\n0.226281 0.011079 0.343522 F\n0.096469 0.016652 0.154790 F\n0.771830 0.018613 0.227777 F\n0.402257 0.024376 0.027916 F\n0.763611 0.024455 0.033494 F\n0.429704 0.020863 0.223807 F\n0.773719 0.011079 0.843522 F\n0.873204 0.018391 0.401146 F\n0.903531 0.016652 0.654790 F\n0.228170 0.018613 0.727777 F\n0.597743 0.024376 0.527916 F\n0.236389 0.024455 0.533494 F\n0.570296 0.020863 0.723807 F\n0.126796 0.018391 0.901146 F\n0.070627 0.518760 0.024538 F\n0.006154 0.516009 0.281367 F\n0.589245 0.522209 0.124648 F\n0.929373 0.518760 0.524538 F\n0.993846 0.516009 0.781367 F\n0.410755 0.522209 0.624648 F\n",
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{
"id": "mp-16965",
"created_at": "2022-09-04T14:40:39.191837Z",
"structure_string": "La2 Tm2 Ge8 Ir4\n1.0\n-2.179763 4.465718 8.142524\n2.179763 -4.465718 8.142524\n2.179763 4.465718 -8.142524\nLa Tm Ge Ir\n2 2 8 4\ndirect\n0.260997 0.000000 0.260997 La\n0.739003 0.000000 0.739003 La\n0.293284 0.793284 0.500000 Tm\n0.706716 0.206716 0.500000 Tm\n0.049952 0.201316 0.848636 Ge\n0.950048 0.798684 0.151364 Ge\n0.647320 0.798684 0.848636 Ge\n0.352680 0.201316 0.151364 Ge\n0.921022 0.421022 0.500000 Ge\n0.420106 0.420106 0.000000 Ge\n0.078978 0.578978 0.500000 Ge\n0.579894 0.579894 0.000000 Ge\n0.397212 0.648954 0.748259 Ir\n0.602788 0.351046 0.251741 Ir\n0.900695 0.648954 0.251741 Ir\n0.099305 0.351046 0.748259 Ir\n",
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]
}