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{
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{
"id": "mp-1210600",
"created_at": "2022-09-04T14:39:17.216357Z",
"structure_string": "Mg4 Ga4 H20\n1.0\n6.994852 0.000000 0.000000\n0.000000 6.614026 0.000000\n0.000000 6.564148 7.903525\nMg Ga H\n4 4 20\ndirect\n0.368841 0.496186 0.757159 Mg\n0.631159 0.503814 0.242841 Mg\n0.868841 0.503814 0.742841 Mg\n0.131159 0.496186 0.257159 Mg\n0.375655 0.864860 0.882351 Ga\n0.624345 0.135140 0.117649 Ga\n0.875655 0.135140 0.617649 Ga\n0.124345 0.864860 0.382351 Ga\n0.069167 0.259726 0.507629 H\n0.930833 0.740274 0.492371 H\n0.569167 0.740274 0.992371 H\n0.430833 0.259726 0.007629 H\n0.366928 0.805238 0.754309 H\n0.633072 0.194762 0.245691 H\n0.866928 0.194762 0.745691 H\n0.133072 0.805238 0.254309 H\n0.882091 0.824382 0.729003 H\n0.117909 0.175618 0.270997 H\n0.382091 0.175618 0.770997 H\n0.617909 0.824382 0.229003 H\n0.116783 0.434153 0.813417 H\n0.883217 0.565847 0.186583 H\n0.616783 0.565847 0.686583 H\n0.383217 0.434153 0.313417 H\n0.309302 0.744515 0.502979 H\n0.690698 0.255485 0.497021 H\n0.809302 0.255485 0.997021 H\n0.190698 0.744515 0.002979 H\n",
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"volume": 365.64973172260517,
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"formula_full": "Mg4 Ga4 H20",
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},
{
"id": "mp-1183117",
"created_at": "2022-09-04T14:39:17.218042Z",
"structure_string": "Ac1 Ce1 Mg2\n1.0\n0.000000 4.035031 4.035031\n4.035031 0.000000 4.035031\n4.035031 4.035031 0.000000\nAc Ce Mg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ac\n0.000000 0.000000 0.000000 Ce\n0.750000 0.750000 0.750000 Mg\n0.250000 0.250000 0.250000 Mg\n",
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"elements": [
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"density_atomic": 0.03044313466390162,
"volume": 131.39251408111585,
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"formula_full": "Ac1 Ce1 Mg2",
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"formula_anonymous": "ABC2",
"energy": -13.13094718,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:29.173000Z",
"spacegroup": 225
},
{
"id": "mp-1340838",
"created_at": "2022-09-04T14:39:17.222815Z",
"structure_string": "Li2 Mg1 Zr2 H4 O4 F12\n1.0\n-6.908169 0.000000 0.000000\n1.928194 6.658494 0.000000\n-0.019979 -3.384237 -6.734674\nLi Mg Zr H O F\n2 1 2 4 4 12\ndirect\n0.927806 0.798118 0.675221 Li\n0.072194 0.201882 0.324779 Li\n0.500000 0.000000 0.000000 Mg\n0.001059 0.741381 0.249577 Zr\n0.998941 0.258619 0.750423 Zr\n0.751833 0.312480 0.138058 H\n0.248167 0.687520 0.861942 H\n0.535789 0.236973 0.202454 H\n0.464211 0.763027 0.797546 H\n0.618172 0.216583 0.128149 O\n0.381828 0.783417 0.871851 O\n0.602135 0.677972 0.669201 O\n0.397865 0.322028 0.330799 O\n0.964899 0.470715 0.188053 F\n0.035101 0.529285 0.811947 F\n0.708272 0.803033 0.167851 F\n0.291728 0.196967 0.832149 F\n0.957161 0.874902 0.917648 F\n0.042839 0.125098 0.082352 F\n0.300898 0.838650 0.196133 F\n0.699102 0.161350 0.803867 F\n0.822285 0.486506 0.485378 F\n0.177715 0.513494 0.514622 F\n0.062353 0.883195 0.445720 F\n0.937647 0.116805 0.554280 F\n",
"nsites": 25,
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"elements": [
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"Mg",
"Zr",
"H",
"O",
"F"
],
"chemical_system": "F-H-Li-Mg-O-Zr",
"density": 2.7694016759497178,
"density_atomic": 0.080702030963231,
"volume": 309.7815470268692,
"volume_molar": 7.462192324185462,
"formula_full": "Li2 Mg1 Zr2 H4 O4 F12",
"formula_reduced": "Li2MgZr2H4(OF3)4",
"formula_anonymous": "AB2C2D4E4F12",
"energy": -83.64825203,
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"updated_at": "2021-11-28T01:34:36.182000Z",
"spacegroup": 2
},
{
"id": "mp-775299",
"created_at": "2022-09-04T14:39:17.230199Z",
"structure_string": "Fe2 Co2 P4 O16\n1.0\n5.847966 0.000000 0.000000\n0.000000 4.821660 0.000000\n0.000000 0.089711 9.903842\nFe Co P O\n2 2 4 16\ndirect\n0.750000 0.462831 0.775145 Fe\n0.250000 0.537169 0.224855 Fe\n0.250000 0.938677 0.718093 Co\n0.750000 0.061323 0.281907 Co\n0.250000 0.410819 0.899093 P\n0.750000 0.923616 0.592338 P\n0.250000 0.076384 0.407662 P\n0.750000 0.589181 0.100907 P\n0.750000 0.650762 0.949125 O\n0.250000 0.730601 0.882183 O\n0.044089 0.268279 0.825870 O\n0.455911 0.268279 0.825870 O\n0.953051 0.772722 0.671258 O\n0.546949 0.772722 0.671258 O\n0.750000 0.234946 0.611188 O\n0.250000 0.161118 0.556561 O\n0.750000 0.838882 0.443439 O\n0.250000 0.765054 0.388812 O\n0.046949 0.227278 0.328742 O\n0.453051 0.227278 0.328742 O\n0.544089 0.731721 0.174130 O\n0.955911 0.731721 0.174130 O\n0.750000 0.269399 0.117817 O\n0.250000 0.349238 0.050875 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-O-P",
"density": 3.6239002715855784,
"density_atomic": 0.08594213071364108,
"volume": 279.2576795654267,
"volume_molar": 7.0072043943915645,
"formula_full": "Fe2 Co2 P4 O16",
"formula_reduced": "FeCo(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -183.99761683,
"energy_per_atom": -7.666567367916667,
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"updated_at": "2021-11-28T01:34:37.877000Z",
"spacegroup": 11
},
{
"id": "mp-760024",
"created_at": "2022-09-04T14:39:17.231865Z",
"structure_string": "Na4 Ti20 O40\n1.0\n8.461252 0.000000 0.000000\n0.882579 9.479823 0.000000\n3.870286 1.080917 9.296867\nNa Ti O\n4 20 40\ndirect\n0.800122 0.800109 0.800426 Na\n0.599987 0.599868 0.600035 Na\n0.199878 0.199891 0.199574 Na\n0.400013 0.400132 0.399965 Na\n0.162261 0.958659 0.662336 Ti\n0.064626 0.666271 0.953746 Ti\n0.264215 0.865025 0.151406 Ti\n0.334669 0.737530 0.446150 Ti\n0.536368 0.936778 0.645760 Ti\n0.133711 0.536767 0.246469 Ti\n0.435516 0.642170 0.942836 Ti\n0.034551 0.241519 0.541703 Ti\n0.235568 0.442956 0.742702 Ti\n0.361432 0.156879 0.859134 Ti\n0.638568 0.843121 0.140866 Ti\n0.965449 0.758481 0.458297 Ti\n0.764432 0.557044 0.257298 Ti\n0.564484 0.357830 0.057164 Ti\n0.866289 0.463233 0.753531 Ti\n0.665331 0.262470 0.553850 Ti\n0.463632 0.063222 0.354240 Ti\n0.735785 0.134975 0.848594 Ti\n0.935374 0.333729 0.046254 Ti\n0.837739 0.041341 0.337664 Ti\n0.079274 0.816893 0.820672 O\n0.037497 0.920522 0.285845 O\n0.106828 0.837231 0.542669 O\n0.294784 0.564486 0.856542 O\n0.094215 0.363386 0.656891 O\n0.408726 0.878499 0.535052 O\n0.008908 0.478029 0.134091 O\n0.208978 0.677633 0.335027 O\n0.166661 0.282967 0.917527 O\n0.390425 0.921081 0.265992 O\n0.191594 0.719701 0.066877 O\n0.714464 0.977146 0.973700 O\n0.522941 0.779179 0.774020 O\n0.122326 0.378474 0.373760 O\n0.322478 0.579303 0.573798 O\n0.690497 0.962976 0.259467 O\n0.493130 0.762759 0.058353 O\n0.764972 0.879939 0.516288 O\n0.364481 0.479524 0.116386 O\n0.564814 0.679838 0.316599 O\n0.435186 0.320162 0.683401 O\n0.635519 0.520476 0.883614 O\n0.235028 0.120061 0.483712 O\n0.309503 0.037024 0.740533 O\n0.506870 0.237241 0.941647 O\n0.677522 0.420697 0.426202 O\n0.477059 0.220821 0.225980 O\n0.285536 0.022854 0.026300 O\n0.877674 0.621526 0.626240 O\n0.609575 0.078919 0.734008 O\n0.808406 0.280299 0.933123 O\n0.833339 0.717033 0.082473 O\n0.791022 0.322367 0.664973 O\n0.591274 0.121501 0.464948 O\n0.991092 0.521971 0.865909 O\n0.705216 0.435514 0.143458 O\n0.905785 0.636614 0.343109 O\n0.893172 0.162769 0.457331 O\n0.962503 0.079478 0.714155 O\n0.920726 0.183107 0.179328 O\n",
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"elements": [
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],
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"density": 3.7616466332452623,
"density_atomic": 0.08582394975712698,
"volume": 745.7125916613423,
"volume_molar": 7.016853427326572,
"formula_full": "Na4 Ti20 O40",
"formula_reduced": "NaTi5O10",
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"energy": -576.2031647800001,
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"updated_at": "2021-11-28T01:34:44.579000Z",
"spacegroup": 2
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{
"id": "mp-555299",
"created_at": "2022-09-04T14:39:17.234140Z",
"structure_string": "Sr2 C8 S8 N4 O16 F24\n1.0\n6.667357 0.000000 0.000000\n0.000000 11.476344 0.000000\n0.000000 3.020307 12.368429\nSr C S N O F\n2 8 8 4 16 24\ndirect\n0.403540 0.500000 0.250000 Sr\n0.596460 0.500000 0.750000 Sr\n0.495360 0.170899 0.063315 C\n0.055140 0.156612 0.835749 C\n0.504640 0.829101 0.936685 C\n0.944860 0.156612 0.335749 C\n0.055140 0.843388 0.664251 C\n0.495360 0.829101 0.436685 C\n0.944860 0.843388 0.164251 C\n0.504640 0.170899 0.563315 C\n0.366538 0.320356 0.022946 S\n0.895643 0.685868 0.149792 S\n0.633462 0.679644 0.977054 S\n0.104357 0.685868 0.649792 S\n0.895643 0.314132 0.350208 S\n0.104357 0.314132 0.850208 S\n0.633462 0.320356 0.522946 S\n0.366538 0.679644 0.477054 S\n0.157163 0.704549 0.525379 N\n0.842837 0.295451 0.474621 N\n0.842837 0.704549 0.025379 N\n0.157163 0.295451 0.974621 N\n0.333225 0.646746 0.375373 O\n0.090323 0.628810 0.169865 O\n0.333225 0.353254 0.124627 O\n0.505424 0.393316 0.946923 O\n0.666775 0.353254 0.624627 O\n0.735557 0.360178 0.273986 O\n0.494576 0.393316 0.446923 O\n0.264443 0.639822 0.726014 O\n0.909677 0.628810 0.669865 O\n0.909677 0.371190 0.830135 O\n0.735557 0.639822 0.226014 O\n0.264443 0.360178 0.773986 O\n0.505424 0.606684 0.553077 O\n0.494576 0.606684 0.053077 O\n0.090323 0.371190 0.330135 O\n0.666775 0.646746 0.875373 O\n0.076943 0.898438 0.088712 F\n0.531386 0.869672 0.526006 F\n0.328703 0.185166 0.610725 F\n0.671297 0.185166 0.110725 F\n0.226648 0.907391 0.653048 F\n0.021835 0.162481 0.236854 F\n0.021835 0.837519 0.263146 F\n0.773352 0.907391 0.153048 F\n0.382013 0.909507 0.367393 F\n0.382013 0.090493 0.132607 F\n0.531386 0.130328 0.973994 F\n0.978165 0.162481 0.736854 F\n0.617987 0.909507 0.867393 F\n0.617987 0.090493 0.632607 F\n0.923057 0.898438 0.588712 F\n0.468614 0.130328 0.473994 F\n0.923057 0.101562 0.911288 F\n0.468614 0.869672 0.026006 F\n0.328703 0.814834 0.889275 F\n0.671297 0.814834 0.389275 F\n0.226648 0.092609 0.846952 F\n0.773352 0.092609 0.346952 F\n0.076943 0.101562 0.411288 F\n0.978165 0.837519 0.763146 F\n",
"nsites": 62,
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"elements": [
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"S",
"N",
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"F"
],
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"density": 2.2736492536499,
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"volume": 946.3936285373229,
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"formula_full": "Sr2 C8 S8 N4 O16 F24",
"formula_reduced": "SrC4S4N2(O2F3)4",
"formula_anonymous": "AB2C4D4E8F12",
"energy": -375.28195808,
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"updated_at": "2021-11-28T01:34:28.791000Z",
"spacegroup": 13
},
{
"id": "mp-1110831",
"created_at": "2022-09-04T14:39:17.304714Z",
"structure_string": "K2 Na1 Nd1 F6\n1.0\n0.000000 4.551483 4.551483\n4.551483 0.000000 4.551483\n4.551483 4.551483 0.000000\nK Na Nd F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Nd\n0.750604 0.249396 0.249396 F\n0.249396 0.249396 0.750604 F\n0.249396 0.750604 0.750604 F\n0.249396 0.750604 0.249396 F\n0.750604 0.249396 0.750604 F\n0.750604 0.750604 0.249396 F\n",
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"density": 3.164908092818663,
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"volume": 188.5770208921128,
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"formula_full": "K2 Na1 Nd1 F6",
"formula_reduced": "K2NaNdF6",
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"energy": -54.69399987,
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{
"id": "mp-17445",
"created_at": "2022-09-04T14:39:17.220230Z",
"structure_string": "Rb4 Ba4 Mn4 O16\n1.0\n5.986271 0.000000 0.000000\n0.000000 8.019233 0.000000\n0.000000 0.000000 10.507107\nRb Ba Mn O\n4 4 4 16\ndirect\n0.250000 0.655420 0.582091 Rb\n0.749999 0.344580 0.417909 Rb\n0.749999 0.844581 0.082092 Rb\n0.250000 0.155420 0.917909 Rb\n0.749999 0.002182 0.691822 Ba\n0.250000 0.997818 0.308177 Ba\n0.749999 0.502181 0.808178 Ba\n0.250000 0.497818 0.191822 Ba\n0.749999 0.771493 0.415151 Mn\n0.250000 0.228506 0.584849 Mn\n0.749999 0.271494 0.084849 Mn\n0.250000 0.728507 0.915152 Mn\n0.512042 0.708668 0.336686 O\n0.012043 0.291331 0.663313 O\n0.987958 0.208669 0.163313 O\n0.487958 0.791331 0.836686 O\n0.487958 0.291331 0.663313 O\n0.987958 0.708668 0.336686 O\n0.012043 0.791331 0.836686 O\n0.512042 0.208669 0.163313 O\n0.250000 0.514922 0.923410 O\n0.749999 0.485078 0.076590 O\n0.250000 0.014922 0.576590 O\n0.749999 0.985079 0.423411 O\n0.749999 0.194939 0.931077 O\n0.250000 0.805061 0.068923 O\n0.250000 0.305061 0.431078 O\n0.749999 0.694938 0.568923 O\n",
"nsites": 28,
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"formula_full": "Rb4 Ba4 Mn4 O16",
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{
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{
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