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{
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"results": [
{
"id": "mp-755564",
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"structure_string": "Li4 Mg4 Mn2 Fe2 P8 O32\n1.0\n4.810548 0.032822 5.958749\n0.066917 10.095365 0.002905\n-4.851396 -0.029374 5.991477\nLi Mg Mn Fe P O\n4 4 2 2 8 32\ndirect\n0.268405 0.002966 0.265176 Li\n0.768420 0.002963 0.765199 Li\n0.729040 0.505217 0.237407 Li\n0.229055 0.505214 0.737414 Li\n0.388386 0.720032 0.361360 Mg\n0.888343 0.720037 0.861358 Mg\n0.612841 0.223301 0.136862 Mg\n0.112828 0.223329 0.636850 Mg\n0.901335 0.782674 0.347699 Mn\n0.401295 0.782727 0.847614 Mn\n0.110793 0.277062 0.138842 Fe\n0.610830 0.277071 0.638862 Fe\n0.169438 0.600354 0.080840 P\n0.669432 0.600363 0.580848 P\n0.333553 0.096401 0.916715 P\n0.833537 0.096391 0.416726 P\n0.660454 0.903961 0.088427 P\n0.160452 0.903968 0.588440 P\n0.837033 0.402859 0.913966 P\n0.337038 0.402857 0.413965 P\n0.203098 0.450008 0.046610 O\n0.703081 0.450012 0.546651 O\n0.137629 0.661538 0.903504 O\n0.637636 0.661531 0.403481 O\n0.334651 0.673428 0.115685 O\n0.834670 0.673419 0.615701 O\n0.500413 0.389890 0.263055 O\n0.000398 0.389896 0.763050 O\n0.497930 0.890801 0.238760 O\n0.997928 0.890787 0.738767 O\n0.164520 0.173018 0.888553 O\n0.664502 0.173011 0.388571 O\n0.357684 0.161542 0.097517 O\n0.857672 0.161531 0.597538 O\n0.294988 0.947311 0.955256 O\n0.794995 0.947305 0.455253 O\n0.709428 0.047026 0.036693 O\n0.209395 0.047035 0.536680 O\n0.635950 0.833251 0.908665 O\n0.135985 0.833251 0.408656 O\n0.828127 0.824245 0.120313 O\n0.328134 0.824227 0.620329 O\n0.496723 0.113980 0.765271 O\n0.996707 0.113965 0.265286 O\n0.502983 0.619032 0.736127 O\n0.002989 0.619053 0.236116 O\n0.672067 0.323090 0.876925 O\n0.172072 0.323097 0.376902 O\n0.866662 0.330903 0.091040 O\n0.366650 0.330906 0.591044 O\n0.785912 0.546083 0.968717 O\n0.285914 0.546085 0.468714 O\n",
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"formula_full": "Li4 Mg4 Mn2 Fe2 P8 O32",
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"updated_at": "2021-11-28T01:37:28.803000Z",
"spacegroup": 1
},
{
"id": "mp-541040",
"created_at": "2022-09-04T14:46:16.501026Z",
"structure_string": "Y4 Be4 Ge2 O14\n1.0\n7.461308 0.000000 0.000000\n0.000000 7.461308 0.000000\n0.000000 0.000000 4.833438\nY Be Ge O\n4 4 2 14\ndirect\n0.341750 0.158250 0.505940 Y\n0.841750 0.341750 0.494060 Y\n0.158250 0.658250 0.494060 Y\n0.658250 0.841750 0.505940 Y\n0.134882 0.365118 0.952264 Be\n0.634882 0.134882 0.047736 Be\n0.365118 0.865118 0.047736 Be\n0.865118 0.634882 0.952264 Be\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.000000 Ge\n0.000000 0.500000 0.813057 O\n0.500000 0.000000 0.186943 O\n0.142076 0.357924 0.281170 O\n0.642076 0.142076 0.718830 O\n0.357924 0.857924 0.718830 O\n0.857924 0.642076 0.281170 O\n0.082054 0.171510 0.784334 O\n0.828490 0.082054 0.215666 O\n0.171510 0.917946 0.215666 O\n0.917946 0.828490 0.784334 O\n0.582054 0.328490 0.215666 O\n0.417946 0.671510 0.215666 O\n0.671510 0.582054 0.784334 O\n0.328490 0.417946 0.784334 O\n",
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"O"
],
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"density": 4.695864441256906,
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"volume": 269.08289275276275,
"volume_molar": 6.751896067771338,
"formula_full": "Y4 Be4 Ge2 O14",
"formula_reduced": "Y2Be2GeO7",
"formula_anonymous": "AB2C2D7",
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"spacegroup": 113
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{
"id": "mp-782009",
"created_at": "2022-09-04T14:46:16.601278Z",
"structure_string": "Ca18 La10 Br66\n1.0\n11.811547 0.000000 0.000000\n-4.086624 11.204253 0.000000\n-4.225327 -5.024737 21.250846\nCa La Br\n18 10 66\ndirect\n0.910670 0.235867 0.927425 Ca\n0.317630 0.081190 0.971106 Ca\n0.479368 0.018167 0.193998 Ca\n0.867330 0.262157 0.334347 Ca\n0.236535 0.145507 0.382221 Ca\n0.687638 0.402120 0.542844 Ca\n0.068732 0.257752 0.560540 Ca\n0.763701 0.348200 0.119659 Ca\n0.132502 0.202543 0.152897 Ca\n0.867498 0.797457 0.847103 Ca\n0.236299 0.651800 0.880341 Ca\n0.931268 0.742248 0.439460 Ca\n0.312362 0.597880 0.457156 Ca\n0.763465 0.854493 0.617779 Ca\n0.132670 0.737843 0.665653 Ca\n0.520632 0.981833 0.806002 Ca\n0.682370 0.918810 0.028894 Ca\n0.089330 0.764133 0.072575 Ca\n0.378529 0.047383 0.584363 La\n0.173985 0.136490 0.762785 La\n0.862609 0.356327 0.735360 La\n0.632258 0.455528 0.930069 La\n0.466354 0.544087 0.683957 La\n0.533646 0.455913 0.316043 La\n0.367742 0.544472 0.069931 La\n0.137391 0.643673 0.264640 La\n0.826015 0.863510 0.237215 La\n0.621471 0.952617 0.415637 La\n0.767348 0.137950 0.790883 Br\n0.933430 0.138016 0.669768 Br\n0.629457 0.199024 0.916298 Br\n0.734602 0.049110 0.193431 Br\n0.149088 0.992259 0.634594 Br\n0.048094 0.064021 0.875247 Br\n0.657451 0.196600 0.621235 Br\n0.446399 0.187996 0.737505 Br\n0.815385 0.224655 0.482678 Br\n0.599275 0.122189 0.331118 Br\n0.469559 0.117239 0.464534 Br\n0.149278 0.051734 0.486196 Br\n0.356513 0.276611 0.889279 Br\n0.883905 0.176891 0.057942 Br\n0.829115 0.457247 0.859790 Br\n0.558289 0.107366 0.070140 Br\n0.959667 0.442600 0.626080 Br\n0.253247 0.046958 0.093834 Br\n0.395496 0.308039 0.585145 Br\n0.972430 0.366218 0.220195 Br\n0.341387 0.193252 0.265180 Br\n0.660733 0.321225 0.233574 Br\n0.040346 0.133016 0.275875 Br\n0.233106 0.350186 0.697843 Br\n0.710816 0.504799 0.685004 Br\n0.091457 0.360351 0.826338 Br\n0.755407 0.460424 0.415247 Br\n0.589563 0.572446 0.820959 Br\n0.441858 0.386492 0.430203 Br\n0.813685 0.723830 0.974900 Br\n0.458802 0.607310 0.953909 Br\n0.117021 0.322165 0.435704 Br\n0.138989 0.537214 0.977023 Br\n0.861011 0.462786 0.022977 Br\n0.882979 0.677835 0.564296 Br\n0.541198 0.392690 0.046091 Br\n0.186315 0.276170 0.025100 Br\n0.558142 0.613508 0.569797 Br\n0.410437 0.427554 0.179041 Br\n0.244593 0.539576 0.584753 Br\n0.908543 0.639649 0.173662 Br\n0.289184 0.495201 0.314996 Br\n0.766894 0.649814 0.302157 Br\n0.959654 0.866984 0.724125 Br\n0.339267 0.678775 0.766426 Br\n0.658613 0.806748 0.734820 Br\n0.027570 0.633782 0.779805 Br\n0.604504 0.691961 0.414855 Br\n0.746753 0.953042 0.906166 Br\n0.040333 0.557400 0.373920 Br\n0.441711 0.892634 0.929860 Br\n0.170885 0.542753 0.140210 Br\n0.116095 0.823109 0.942058 Br\n0.643487 0.723389 0.110721 Br\n0.850722 0.948266 0.513804 Br\n0.530441 0.882761 0.535466 Br\n0.400725 0.877811 0.668882 Br\n0.184615 0.775345 0.517322 Br\n0.553601 0.812004 0.262495 Br\n0.342549 0.803400 0.378765 Br\n0.951906 0.935979 0.124753 Br\n0.850912 0.007741 0.365406 Br\n0.265398 0.950890 0.806569 Br\n0.370543 0.800976 0.083702 Br\n0.066570 0.861984 0.330232 Br\n0.232652 0.862050 0.209117 Br\n",
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"elements": [
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"La",
"Br"
],
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"density": 4.359955821382001,
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"formula_full": "Ca18 La10 Br66",
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"energy": -411.20801741,
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"spacegroup": 2
},
{
"id": "mp-706053",
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"structure_string": "H64 N16 O16 F16\n1.0\n6.541875 0.000000 0.000000\n0.000000 9.920678 0.000000\n0.000000 0.000000 13.631798\nH N O F\n64 16 16 16\ndirect\n0.202660 0.414810 0.686106 H\n0.702660 0.585190 0.813894 H\n0.797340 0.085190 0.186106 H\n0.297340 0.914810 0.313894 H\n0.797340 0.585190 0.313894 H\n0.297340 0.414810 0.186106 H\n0.202660 0.914810 0.813894 H\n0.702660 0.085190 0.686106 H\n0.981220 0.509520 0.659313 H\n0.481220 0.490480 0.840687 H\n0.018780 0.990480 0.159313 H\n0.518780 0.009520 0.340687 H\n0.018780 0.490480 0.340687 H\n0.518780 0.509520 0.159313 H\n0.981220 0.009520 0.840687 H\n0.481220 0.990480 0.659313 H\n0.102114 0.526788 0.768700 H\n0.602114 0.473212 0.731300 H\n0.897886 0.973212 0.268700 H\n0.397886 0.026788 0.231300 H\n0.897886 0.473212 0.231300 H\n0.397886 0.526788 0.268700 H\n0.102114 0.026788 0.731300 H\n0.602114 0.973212 0.768700 H\n0.934034 0.279953 0.710315 H\n0.434034 0.720047 0.789685 H\n0.065966 0.220047 0.210315 H\n0.565966 0.779953 0.289685 H\n0.065966 0.720047 0.289685 H\n0.565966 0.279953 0.210315 H\n0.934034 0.779953 0.789685 H\n0.434034 0.220047 0.710315 H\n0.035962 0.179344 0.542531 H\n0.535962 0.820656 0.957469 H\n0.964038 0.320656 0.042531 H\n0.464038 0.679344 0.457469 H\n0.964038 0.820656 0.457469 H\n0.464038 0.179344 0.042531 H\n0.035962 0.679344 0.957469 H\n0.535962 0.320656 0.542531 H\n0.123841 0.283706 0.448563 H\n0.623841 0.716294 0.051437 H\n0.876159 0.216294 0.948563 H\n0.376159 0.783706 0.551437 H\n0.876159 0.716294 0.551437 H\n0.376159 0.283706 0.948563 H\n0.123841 0.783706 0.051437 H\n0.623841 0.216294 0.448563 H\n0.992750 0.139933 0.422391 H\n0.492750 0.860067 0.077609 H\n0.007250 0.360067 0.922391 H\n0.507250 0.639933 0.577609 H\n0.007250 0.860067 0.577609 H\n0.507250 0.139933 0.922391 H\n0.992750 0.639933 0.077609 H\n0.492750 0.360067 0.422391 H\n0.281236 0.039628 0.516029 H\n0.781236 0.960372 0.983971 H\n0.718764 0.460372 0.016029 H\n0.218764 0.539628 0.483971 H\n0.718764 0.960372 0.483971 H\n0.218764 0.039628 0.016029 H\n0.281236 0.539628 0.983971 H\n0.781236 0.460372 0.516029 H\n0.066959 0.458741 0.713441 N\n0.566959 0.541259 0.786559 N\n0.933041 0.041259 0.213441 N\n0.433041 0.958741 0.286559 N\n0.933041 0.541259 0.286559 N\n0.433041 0.458741 0.213441 N\n0.066959 0.958741 0.786559 N\n0.566959 0.041259 0.713441 N\n0.096667 0.183522 0.470631 N\n0.596667 0.816478 0.029369 N\n0.903333 0.316478 0.970631 N\n0.403333 0.683522 0.529369 N\n0.903333 0.816478 0.529369 N\n0.403333 0.183522 0.970631 N\n0.096667 0.683522 0.029369 N\n0.596667 0.316478 0.470631 N\n0.938940 0.361072 0.758359 O\n0.438940 0.638928 0.741641 O\n0.061060 0.138928 0.258359 O\n0.561060 0.861072 0.241641 O\n0.061060 0.638928 0.241641 O\n0.561060 0.361072 0.258359 O\n0.938940 0.861072 0.741641 O\n0.438940 0.138928 0.758359 O\n0.287946 0.116511 0.464930 O\n0.787946 0.883489 0.035070 O\n0.712054 0.383489 0.964930 O\n0.212054 0.616511 0.535070 O\n0.712054 0.883489 0.535070 O\n0.212054 0.116511 0.964930 O\n0.287946 0.616511 0.035070 O\n0.787946 0.383489 0.464930 O\n0.921791 0.160800 0.649746 F\n0.421791 0.839200 0.850254 F\n0.078209 0.339200 0.149746 F\n0.578209 0.660800 0.350254 F\n0.078209 0.839200 0.350254 F\n0.578209 0.160800 0.149746 F\n0.921791 0.660800 0.850254 F\n0.421791 0.339200 0.649746 F\n0.282922 0.933918 0.590144 F\n0.782922 0.066082 0.909856 F\n0.717078 0.566082 0.090144 F\n0.217078 0.433918 0.409856 F\n0.717078 0.066082 0.409856 F\n0.217078 0.933918 0.090144 F\n0.282922 0.433918 0.909856 F\n0.782922 0.566082 0.590144 F\n",
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{
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"structure_string": "Fe2 Ni2 O6\n1.0\n-2.527955 -4.378552 0.000007\n-2.527949 1.459493 4.603890\n-5.055900 -0.000027 0.000001\nFe Ni O\n2 2 6\ndirect\n0.151515 0.454545 0.696971 Fe\n0.848484 0.545450 0.303033 Fe\n0.355139 0.065418 0.289722 Ni\n0.644863 0.934590 0.710273 Ni\n0.441553 0.257928 0.510056 O\n0.232011 0.742071 0.209529 O\n0.951599 0.742071 0.816390 O\n0.048392 0.257928 0.183624 O\n0.767983 0.257928 0.790464 O\n0.558461 0.742071 0.489939 O\n",
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{
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"structure_string": "Tm1 Mg1 Cd2\n1.0\n0.000000 3.585901 3.585901\n3.585901 0.000000 3.585901\n3.585901 3.585901 0.000000\nTm Mg Cd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Cd\n0.250000 0.250000 0.250000 Cd\n",
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{
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