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{
"id": "mp-850794",
"created_at": "2022-09-04T14:39:08.765408Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n5.269477 0.000000 0.000000\n-0.091459 8.300713 0.000000\n-2.498590 -2.319213 8.604866\nLi Mn B O\n4 6 6 18\ndirect\n0.985445 0.369390 0.292369 Li\n0.335645 0.951286 0.357326 Li\n0.659319 0.043313 0.641767 Li\n0.307631 0.700397 0.955972 Li\n0.780893 0.029857 0.205761 Mn\n0.864898 0.629279 0.114287 Mn\n0.554092 0.305197 0.451367 Mn\n0.457638 0.690204 0.555927 Mn\n0.129951 0.357547 0.889223 Mn\n0.199782 0.967977 0.780384 Mn\n0.223467 0.133757 0.103711 B\n0.436494 0.526029 0.229364 B\n0.109183 0.179035 0.553366 B\n0.896502 0.824214 0.443973 B\n0.570333 0.489222 0.783679 B\n0.771780 0.851802 0.889586 B\n0.981450 0.176347 0.117406 O\n0.684951 0.810313 0.007799 O\n0.258014 0.576566 0.111009 O\n0.410013 0.090085 0.224164 O\n0.696159 0.506398 0.231312 O\n0.344138 0.488719 0.347271 O\n0.927697 0.227970 0.435234 O\n0.970089 0.831402 0.309081 O\n0.361540 0.148480 0.546411 O\n0.644627 0.846680 0.453808 O\n0.021927 0.147200 0.676282 O\n0.101768 0.806544 0.570443 O\n0.636395 0.506630 0.652612 O\n0.320782 0.503384 0.796300 O\n0.585904 0.900566 0.772616 O\n0.779520 0.464445 0.907243 O\n0.297291 0.148708 0.970334 O\n0.031520 0.839887 0.890811 O\n",
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"spacegroup": 1
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{
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"created_at": "2022-09-04T14:39:08.766568Z",
"structure_string": "Dy3 Cd3 Cu3\n1.0\n3.770332 -6.530407 0.000000\n3.770332 6.530407 0.000000\n0.000000 0.000000 3.888877\nDy Cd Cu\n3 3 3\ndirect\n0.000000 0.411755 0.500000 Dy\n0.588245 0.588245 0.500000 Dy\n0.411755 0.000000 0.500000 Dy\n0.000000 0.747520 0.000000 Cd\n0.252480 0.252480 0.000000 Cd\n0.747520 0.000000 0.000000 Cd\n0.333333 0.666667 0.000000 Cu\n0.666667 0.333333 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n",
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"formula_full": "Dy3 Cd3 Cu3",
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},
{
"id": "mp-766039",
"created_at": "2022-09-04T14:39:08.771164Z",
"structure_string": "Li12 V4 Si8 O28\n1.0\n5.021691 0.000000 0.000000\n0.000000 8.986350 0.000000\n0.000000 0.000000 12.543522\nLi V Si O\n12 4 8 28\ndirect\n0.033646 0.338055 0.090175 Li\n0.033646 0.338055 0.409825 Li\n0.028006 0.018045 0.250000 Li\n0.471994 0.518045 0.250000 Li\n0.466354 0.838055 0.090175 Li\n0.466354 0.838055 0.409825 Li\n0.533646 0.161945 0.590175 Li\n0.533646 0.161945 0.909825 Li\n0.528006 0.481955 0.750000 Li\n0.971994 0.981955 0.750000 Li\n0.966354 0.661945 0.909825 Li\n0.966354 0.661945 0.590175 Li\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.500000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.011235 0.317157 0.631377 Si\n0.011235 0.317157 0.868623 Si\n0.488765 0.817157 0.631377 Si\n0.488765 0.817157 0.868623 Si\n0.511235 0.182843 0.131377 Si\n0.511235 0.182843 0.368623 Si\n0.988765 0.682843 0.131377 Si\n0.988765 0.682843 0.368623 Si\n0.063611 0.861025 0.128335 O\n0.063611 0.861025 0.371665 O\n0.088837 0.615217 0.250000 O\n0.164224 0.601240 0.039373 O\n0.164224 0.601240 0.460627 O\n0.173097 0.852287 0.616587 O\n0.173097 0.852287 0.883413 O\n0.326903 0.352287 0.616587 O\n0.326903 0.352287 0.883413 O\n0.335776 0.101240 0.039373 O\n0.335776 0.101240 0.460627 O\n0.411163 0.115217 0.250000 O\n0.436389 0.361025 0.128335 O\n0.436389 0.361025 0.371665 O\n0.563611 0.638975 0.628335 O\n0.563611 0.638975 0.871665 O\n0.588837 0.884783 0.750000 O\n0.664224 0.898760 0.539373 O\n0.664224 0.898760 0.960627 O\n0.673097 0.647713 0.116587 O\n0.673097 0.647713 0.383413 O\n0.826903 0.147713 0.383413 O\n0.826903 0.147713 0.116587 O\n0.835776 0.398760 0.539373 O\n0.835776 0.398760 0.960627 O\n0.911163 0.384783 0.750000 O\n0.936389 0.138975 0.628335 O\n0.936389 0.138975 0.871665 O\n",
"nsites": 52,
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"elements": [
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"chemical_system": "Li-O-Si-V",
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"density_atomic": 0.09186509586481573,
"volume": 566.0474145318556,
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"formula_full": "Li12 V4 Si8 O28",
"formula_reduced": "Li3VSi2O7",
"formula_anonymous": "AB2C3D7",
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{
"id": "mp-1217344",
"created_at": "2022-09-04T14:39:08.776219Z",
"structure_string": "Th4 Si2 Ge2\n1.0\n4.260163 0.000000 0.000000\n0.000000 5.945084 0.000000\n0.000000 0.000000 7.929249\nTh Si Ge\n4 2 2\ndirect\n0.000000 0.119343 0.681384 Th\n0.000000 0.880657 0.181384 Th\n0.500000 0.375630 0.320329 Th\n0.500000 0.624370 0.820329 Th\n0.500000 0.893011 0.456752 Si\n0.500000 0.106989 0.956752 Si\n0.000000 0.609976 0.541535 Ge\n0.000000 0.390024 0.041535 Ge\n",
"nsites": 8,
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"elements": [
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],
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"density": 9.34025556275715,
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"volume": 200.82430263013416,
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"formula_full": "Th4 Si2 Ge2",
"formula_reduced": "Th2SiGe",
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"energy": -55.42326666,
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},
{
"id": "mp-1183000",
"created_at": "2022-09-04T14:39:08.777775Z",
"structure_string": "Ag1 C8 S4 N4 Cl1\n1.0\n-6.806679 6.806679 2.779571\n6.806679 -6.806679 2.779571\n6.806679 6.806679 -2.779571\nAg C S N Cl\n1 8 4 4 1\ndirect\n0.000000 0.000000 0.000000 Ag\n0.856045 0.526135 0.810143 C\n0.715991 0.045901 0.189857 C\n0.954099 0.143955 0.670090 C\n0.473865 0.284009 0.329910 C\n0.840375 0.506302 0.938787 C\n0.567516 0.901588 0.061213 C\n0.098412 0.159625 0.665928 C\n0.493698 0.432484 0.334072 C\n0.826864 0.504086 0.091796 S\n0.412291 0.735067 0.908204 S\n0.264933 0.173136 0.677224 S\n0.495914 0.587709 0.322776 S\n0.878551 0.564949 0.696872 N\n0.868077 0.181679 0.303128 N\n0.818321 0.121449 0.686399 N\n0.435051 0.131923 0.313601 N\n0.750000 0.250000 0.500000 Cl\n",
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"formula_full": "Ag1 C8 S4 N4 Cl1",
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{
"id": "mp-1078771",
"created_at": "2022-09-04T14:39:08.783617Z",
"structure_string": "Tb4 Ni4 Sn2\n1.0\n7.265826 0.000000 0.000000\n0.000000 7.265826 0.000000\n0.000000 0.000000 3.724378\nTb Ni Sn\n4 4 2\ndirect\n0.675729 0.175729 0.500000 Tb\n0.324271 0.824271 0.500000 Tb\n0.175729 0.324271 0.500000 Tb\n0.824271 0.675729 0.500000 Tb\n0.880049 0.380049 0.000000 Ni\n0.119951 0.619951 0.000000 Ni\n0.380049 0.119951 0.000000 Ni\n0.619951 0.880049 0.000000 Ni\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n",
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{
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"structure_string": "Ho6 H40 N8 O49\n1.0\n10.196856 0.000000 0.000000\n-3.724909 9.536898 0.000000\n-3.711952 -2.613884 10.490840\nHo H N O\n6 40 8 49\ndirect\n0.737520 0.476916 0.616606 Ho\n0.262480 0.523084 0.383394 Ho\n0.652477 0.760742 0.521900 Ho\n0.347523 0.239258 0.478100 Ho\n0.481391 0.566768 0.706740 Ho\n0.518609 0.433232 0.293260 Ho\n0.807492 0.741273 0.789400 H\n0.192508 0.258727 0.210600 H\n0.844440 0.647476 0.446193 H\n0.155560 0.352524 0.553807 H\n0.410252 0.790191 0.591686 H\n0.589748 0.209809 0.408314 H\n0.556023 0.323008 0.754971 H\n0.443977 0.676992 0.245029 H\n0.968101 0.545793 0.871543 H\n0.031899 0.454207 0.128457 H\n0.836488 0.402377 0.874503 H\n0.163512 0.597623 0.125497 H\n0.011576 0.759992 0.701272 H\n0.988424 0.240008 0.298728 H\n0.089714 0.649056 0.707412 H\n0.910286 0.350944 0.292588 H\n0.957241 0.985953 0.691839 H\n0.042759 0.014047 0.308161 H\n0.019000 0.939580 0.595209 H\n0.981000 0.060420 0.404791 H\n0.739058 0.063971 0.688791 H\n0.260942 0.936029 0.311209 H\n0.683398 0.939472 0.760247 H\n0.316602 0.060528 0.239753 H\n0.487875 0.841800 0.856777 H\n0.512125 0.158200 0.143223 H\n0.644682 0.839514 0.933795 H\n0.355318 0.160486 0.066205 H\n0.643343 0.578669 0.994168 H\n0.356657 0.421331 0.005832 H\n0.751309 0.585036 0.920079 H\n0.248691 0.414964 0.079921 H\n0.728856 0.992201 0.111156 H\n0.271144 0.007799 0.888844 H\n0.739084 0.853326 0.149055 H\n0.260916 0.146674 0.850945 H\n0.029076 0.803652 0.991509 H\n0.970924 0.196348 0.008491 H\n0.035939 0.925152 0.920846 H\n0.964061 0.074848 0.079154 H\n0.890656 0.280431 0.602132 N\n0.109344 0.719569 0.397868 N\n0.680172 0.979936 0.370974 N\n0.319828 0.020064 0.629026 N\n0.244892 0.504387 0.815291 N\n0.755108 0.495613 0.184709 N\n0.677861 0.215755 0.959107 N\n0.322139 0.784245 0.040893 N\n0.500000 0.500000 0.500000 O\n0.721719 0.681146 0.706866 O\n0.278281 0.318854 0.293134 O\n0.747501 0.606213 0.457120 O\n0.252499 0.393787 0.542880 O\n0.432819 0.709820 0.565638 O\n0.567181 0.290180 0.434362 O\n0.537092 0.365670 0.680632 O\n0.462908 0.634330 0.319368 O\n0.857640 0.495706 0.847133 O\n0.142360 0.504294 0.152867 O\n0.998138 0.661171 0.706945 O\n0.001862 0.338829 0.293055 O\n0.943539 0.901497 0.633097 O\n0.056461 0.098503 0.366903 O\n0.732128 0.967232 0.699157 O\n0.267872 0.032768 0.300843 O\n0.568608 0.818395 0.844796 O\n0.431392 0.181605 0.155204 O\n0.658643 0.597071 0.915721 O\n0.341357 0.402929 0.084279 O\n0.765696 0.918753 0.095291 O\n0.234304 0.081247 0.904709 O\n0.963406 0.842323 0.936669 O\n0.036594 0.157677 0.063331 O\n0.910278 0.391429 0.556100 O\n0.089722 0.608571 0.443900 O\n0.790591 0.246732 0.651975 O\n0.209409 0.753268 0.348025 O\n0.966510 0.208859 0.599077 O\n0.033490 0.791141 0.400923 O\n0.589947 0.952342 0.429666 O\n0.410053 0.047658 0.570334 O\n0.758252 0.903887 0.377643 O\n0.241748 0.096113 0.622357 O\n0.694030 0.076261 0.311378 O\n0.305970 0.923739 0.688622 O\n0.344907 0.451067 0.841331 O\n0.655093 0.548933 0.158669 O\n0.255550 0.590699 0.741692 O\n0.744450 0.409301 0.258308 O\n0.144715 0.472478 0.859984 O\n0.855285 0.527522 0.140016 O\n0.574190 0.254072 0.902025 O\n0.425810 0.745928 0.097975 O\n0.665572 0.145419 0.042362 O\n0.334428 0.854581 0.957638 O\n0.797205 0.250345 0.931685 O\n0.202795 0.749655 0.068315 O\n",
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{
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"structure_string": "Li1 Ni1 Sn1 O4\n1.0\n-5.186732 -0.052995 -0.032889\n0.000091 -1.610383 2.584269\n-1.643951 4.300877 2.680259\nLi Ni Sn O\n1 1 1 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Sn\n0.699117 0.000002 0.797934 O\n0.728515 0.500013 0.267919 O\n0.271485 0.499987 0.732081 O\n0.300883 0.999998 0.202066 O\n",
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{
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}
]
}