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{
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{
"id": "mp-14039",
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"structure_string": "K2 Na1 Rh1 F6\n1.0\n0.000000 4.259853 4.259853\n4.259853 0.000000 4.259853\n4.259853 4.259853 0.000000\nK Na Rh 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 Rh\n0.763867 0.236133 0.236133 F\n0.236133 0.236133 0.763867 F\n0.236133 0.763867 0.763867 F\n0.236133 0.763867 0.236133 F\n0.763867 0.236133 0.763867 F\n0.763867 0.763867 0.236133 F\n",
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{
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"structure_string": "Mg2 Ni2 P2 O10\n1.0\n4.136146 3.260161 0.000000\n-4.136146 3.260161 0.000000\n0.000000 2.684965 6.245806\nMg Ni P O\n2 2 2 10\ndirect\n0.335885 0.678865 0.233215 Mg\n0.678865 0.335885 0.733215 Mg\n0.998472 0.001438 0.494017 Ni\n0.001438 0.998472 0.994017 Ni\n0.665023 0.334053 0.244957 P\n0.334052 0.665023 0.744957 P\n0.658379 0.111120 0.129864 O\n0.879035 0.341311 0.366195 O\n0.341311 0.879035 0.866195 O\n0.111120 0.658379 0.629864 O\n0.616495 0.715724 0.585546 O\n0.280771 0.375269 0.905956 O\n0.375269 0.280771 0.405956 O\n0.715724 0.616495 0.085546 O\n0.909333 0.091976 0.747866 O\n0.091976 0.909333 0.247866 O\n",
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"spacegroup": 9
},
{
"id": "mp-867684",
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"structure_string": "Li4 Ni4 P16 O48\n1.0\n13.150964 0.000000 0.000000\n0.000000 7.607283 0.000000\n0.000000 6.076744 9.517627\nLi Ni P O\n4 4 16 48\ndirect\n0.208784 0.696452 0.913514 Li\n0.708784 0.303548 0.586486 Li\n0.291216 0.696452 0.413514 Li\n0.791216 0.303548 0.086486 Li\n0.295797 0.102864 0.498124 Ni\n0.795797 0.897136 0.001876 Ni\n0.204203 0.102864 0.998124 Ni\n0.704203 0.897136 0.501876 Ni\n0.887637 0.644981 0.764083 P\n0.364935 0.177189 0.211493 P\n0.584948 0.069346 0.219974 P\n0.601447 0.488432 0.736336 P\n0.101447 0.511568 0.763664 P\n0.084948 0.930654 0.280026 P\n0.864935 0.822811 0.288507 P\n0.387637 0.355019 0.735917 P\n0.612363 0.644981 0.264083 P\n0.135065 0.177189 0.711493 P\n0.915052 0.069346 0.719974 P\n0.898553 0.488432 0.236336 P\n0.398553 0.511568 0.263664 P\n0.415052 0.930654 0.780026 P\n0.635065 0.822811 0.788507 P\n0.112363 0.355019 0.235917 P\n0.633739 0.583541 0.827275 O\n0.607103 0.083961 0.346419 O\n0.064031 0.170991 0.223972 O\n0.164771 0.696763 0.731700 O\n0.814604 0.734727 0.643692 O\n0.358475 0.020759 0.368378 O\n0.854207 0.469539 0.904485 O\n0.604422 0.657783 0.579955 O\n0.986212 0.574187 0.713029 O\n0.474949 0.164645 0.154831 O\n0.284420 0.168264 0.122166 O\n0.159619 0.825706 0.398024 O\n0.659619 0.174294 0.101976 O\n0.486212 0.425813 0.786971 O\n0.784420 0.831736 0.377834 O\n0.104422 0.342217 0.920045 O\n0.974949 0.835355 0.345169 O\n0.354207 0.530461 0.595515 O\n0.858475 0.979241 0.131622 O\n0.314604 0.265273 0.856308 O\n0.664771 0.303237 0.768300 O\n0.564031 0.829009 0.276028 O\n0.133739 0.416459 0.672725 O\n0.107103 0.916039 0.153581 O\n0.892897 0.083961 0.846419 O\n0.866261 0.583541 0.327275 O\n0.435969 0.170991 0.723972 O\n0.335229 0.696763 0.231700 O\n0.685396 0.734727 0.143692 O\n0.141525 0.020759 0.868378 O\n0.645793 0.469539 0.404485 O\n0.025051 0.164645 0.654831 O\n0.895578 0.657783 0.079955 O\n0.215580 0.168264 0.622166 O\n0.513788 0.574187 0.213029 O\n0.340381 0.825706 0.898024 O\n0.840381 0.174294 0.601976 O\n0.715580 0.831736 0.877834 O\n0.525051 0.835355 0.845169 O\n0.013788 0.425813 0.286971 O\n0.395578 0.342217 0.420045 O\n0.145793 0.530461 0.095515 O\n0.641525 0.979241 0.631622 O\n0.185396 0.265273 0.356308 O\n0.835229 0.303237 0.268300 O\n0.935969 0.829009 0.776028 O\n0.392897 0.916039 0.653581 O\n0.366261 0.416459 0.172725 O\n",
"nsites": 72,
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"elements": [
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"density_atomic": 0.07561651435285975,
"volume": 952.1729560822718,
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"formula_full": "Li4 Ni4 P16 O48",
"formula_reduced": "LiNi(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -523.85296286,
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"updated_at": "2021-11-28T01:37:40.106000Z",
"spacegroup": 14
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{
"id": "mp-1203306",
"created_at": "2022-09-04T14:46:37.473397Z",
"structure_string": "Sc2 H22 I4 O12\n1.0\n7.351334 -0.022648 -3.892674\n-2.275114 8.230685 -0.772552\n-0.274291 0.005053 9.570343\nSc H I O\n2 22 4 12\ndirect\n0.122422 0.655056 0.168117 Sc\n0.877578 0.344944 0.831883 Sc\n0.942578 0.673980 0.840793 H\n0.057422 0.326020 0.159207 H\n0.345223 0.809799 0.514131 H\n0.654777 0.190201 0.485869 H\n0.259835 0.945035 0.421130 H\n0.740165 0.054965 0.578870 H\n0.407921 0.481500 0.282303 H\n0.592079 0.518500 0.717697 H\n0.514174 0.659957 0.393704 H\n0.485826 0.340043 0.606296 H\n0.349801 0.799947 0.035111 H\n0.650199 0.200053 0.964889 H\n0.384019 0.943997 0.168536 H\n0.615981 0.056003 0.831464 H\n0.813431 0.806104 0.025006 H\n0.186569 0.193896 0.974994 H\n0.975138 0.927709 0.195705 H\n0.024862 0.072291 0.804295 H\n0.854291 0.490175 0.255731 H\n0.145709 0.509825 0.744269 H\n0.062767 0.537826 0.407028 H\n0.937233 0.462174 0.592972 H\n0.148215 0.188378 0.400903 I\n0.851785 0.811622 0.599097 I\n0.547759 0.263334 0.195374 I\n0.452241 0.736666 0.804626 I\n0.965056 0.597067 0.915783 O\n0.034944 0.402933 0.084217 O\n0.295856 0.842963 0.407250 O\n0.704144 0.157037 0.592750 O\n0.385718 0.582681 0.316982 O\n0.614282 0.417319 0.683018 O\n0.319016 0.828097 0.119113 O\n0.680984 0.171903 0.880887 O\n0.945751 0.826718 0.118980 O\n0.054248 0.173282 0.881020 O\n0.978241 0.574605 0.309138 O\n0.021759 0.425395 0.690862 O\n",
"nsites": 40,
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{
"id": "mp-726320",
"created_at": "2022-09-04T14:46:36.943105Z",
"structure_string": "K4 Zr4 P8 O32\n1.0\n5.443537 0.000000 0.000000\n0.000000 9.345863 0.000000\n0.000000 6.937877 15.546992\nK Zr P O\n4 4 8 32\ndirect\n0.063013 0.500000 0.750000 K\n0.936987 0.500000 0.250000 K\n0.945906 0.000000 0.750000 K\n0.054094 0.000000 0.250000 K\n0.770664 0.251859 0.497725 Zr\n0.770664 0.748141 0.002275 Zr\n0.229336 0.748141 0.502275 Zr\n0.229336 0.251859 0.997725 Zr\n0.724655 0.835361 0.614596 P\n0.724655 0.164639 0.885404 P\n0.275345 0.164639 0.385404 P\n0.275345 0.835361 0.114596 P\n0.273497 0.333120 0.611748 P\n0.273497 0.666880 0.888252 P\n0.726503 0.666880 0.388252 P\n0.726503 0.333120 0.111748 P\n0.747299 0.015406 0.583844 O\n0.747299 0.984594 0.916156 O\n0.252701 0.984594 0.416156 O\n0.252701 0.015406 0.083844 O\n0.484443 0.794521 0.580411 O\n0.484443 0.205479 0.919589 O\n0.515557 0.205479 0.419589 O\n0.515557 0.794521 0.080411 O\n0.946364 0.776276 0.578756 O\n0.946364 0.223724 0.921244 O\n0.053636 0.223724 0.421244 O\n0.053636 0.776276 0.078756 O\n0.512703 0.310711 0.569681 O\n0.512703 0.689289 0.930319 O\n0.487297 0.689289 0.430319 O\n0.487297 0.310711 0.069681 O\n0.771800 0.489889 0.412846 O\n0.771800 0.510111 0.087154 O\n0.228200 0.510111 0.587154 O\n0.228200 0.489889 0.912846 O\n0.053711 0.268334 0.578189 O\n0.053711 0.731666 0.921811 O\n0.946289 0.731666 0.421811 O\n0.946289 0.268334 0.078189 O\n0.738735 0.753579 0.713447 O\n0.738735 0.246421 0.786553 O\n0.261265 0.246421 0.286553 O\n0.261265 0.753579 0.213447 O\n0.282446 0.756625 0.789667 O\n0.282446 0.243375 0.710333 O\n0.717554 0.243375 0.210333 O\n0.717554 0.756625 0.289667 O\n",
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{
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"structure_string": "Mg1 Ag4 Ru4 O12\n1.0\n-5.144135 5.144313 -0.025283\n5.169418 0.000000 5.169418\n5.176864 5.176197 -0.007446\nMg Ag Ru O\n1 4 4 12\ndirect\n0.207831 0.973741 0.760349 Mg\n0.434928 0.456710 0.021507 Ag\n0.025931 0.057854 0.025977 Ag\n0.025931 0.442100 0.025977 Ag\n0.028213 0.059282 0.409649 Ag\n0.507537 0.999717 0.008103 Ru\n0.509715 0.001381 0.491718 Ru\n0.509715 0.516615 0.491718 Ru\n0.999947 0.499505 0.500937 Ru\n0.821935 0.251718 0.433509 O\n0.569576 0.134936 0.182467 O\n0.569576 0.752173 0.182467 O\n0.823794 0.252892 0.818011 O\n0.821935 0.636708 0.433509 O\n0.419857 0.241956 0.435944 O\n0.563684 0.747412 0.568860 O\n0.177636 0.753571 0.170495 O\n0.176696 0.343365 0.576744 O\n0.416285 0.238135 0.822287 O\n0.416285 0.855864 0.822287 O\n0.176696 0.756587 0.576744 O\n",
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{
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"structure_string": "Sm6 Al2 Fe2 S14\n1.0\n4.896622 -8.481199 0.000000\n4.896622 8.481199 0.000000\n0.000000 0.000000 6.236793\nSm Al Fe S\n6 2 2 14\ndirect\n0.773085 0.149349 0.228436 Sm\n0.376264 0.226915 0.228436 Sm\n0.850651 0.623736 0.228436 Sm\n0.226915 0.850651 0.728436 Sm\n0.623736 0.773085 0.728436 Sm\n0.149349 0.376264 0.728436 Sm\n0.666667 0.333333 0.653608 Al\n0.333333 0.666667 0.153608 Al\n0.000000 0.000000 0.054698 Fe\n0.000000 0.000000 0.554698 Fe\n0.864603 0.095039 0.816974 S\n0.230436 0.135397 0.816974 S\n0.904961 0.769564 0.816974 S\n0.135397 0.904961 0.316974 S\n0.769564 0.864603 0.316974 S\n0.095039 0.230436 0.316974 S\n0.906131 0.425356 0.502040 S\n0.519225 0.093869 0.502040 S\n0.574644 0.480775 0.502040 S\n0.093869 0.574644 0.002040 S\n0.480775 0.906131 0.002040 S\n0.425356 0.519225 0.002040 S\n0.666667 0.333333 0.013403 S\n0.333333 0.666667 0.513403 S\n",
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{
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{
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{
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{
"id": "mp-1041904",
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"structure_string": "Ca8 Mn8 Si16 O48\n1.0\n5.485102 0.000000 0.000000\n0.000000 9.831449 0.000000\n0.000000 0.000000 19.229276\nCa Mn Si O\n8 8 16 48\ndirect\n0.611862 0.145085 0.377443 Ca\n0.388138 0.854915 0.622557 Ca\n0.611862 0.645085 0.122557 Ca\n0.111862 0.854915 0.122557 Ca\n0.888138 0.145085 0.877443 Ca\n0.388138 0.354915 0.877443 Ca\n0.111862 0.354915 0.377443 Ca\n0.888138 0.645085 0.622557 Ca\n0.385680 0.989473 0.873062 Mn\n0.614320 0.010527 0.126938 Mn\n0.885680 0.010527 0.626938 Mn\n0.114320 0.989473 0.373062 Mn\n0.385680 0.489473 0.626938 Mn\n0.614320 0.510527 0.373062 Mn\n0.885680 0.510527 0.873062 Mn\n0.114320 0.489473 0.126938 Mn\n0.557381 0.666022 0.773292 Si\n0.741216 0.831878 0.475377 Si\n0.758784 0.831878 0.975377 Si\n0.942619 0.166022 0.226708 Si\n0.057381 0.333978 0.726708 Si\n0.442619 0.833978 0.273292 Si\n0.241216 0.668122 0.475377 Si\n0.741216 0.331878 0.024623 Si\n0.758784 0.331878 0.524623 Si\n0.942619 0.666022 0.273292 Si\n0.442619 0.333978 0.226708 Si\n0.557381 0.166022 0.726708 Si\n0.258784 0.168122 0.524623 Si\n0.057381 0.833978 0.773292 Si\n0.258784 0.668122 0.975377 Si\n0.241216 0.168122 0.024623 Si\n0.927156 0.521554 0.313407 O\n0.306852 0.032791 0.068289 O\n0.072844 0.478446 0.686593 O\n0.745448 0.346771 0.939600 O\n0.245448 0.153229 0.939600 O\n0.955598 0.216183 0.045616 O\n0.957596 0.657034 0.188445 O\n0.042404 0.842966 0.688445 O\n0.745448 0.846771 0.560400 O\n0.957596 0.157034 0.311555 O\n0.427156 0.478446 0.186593 O\n0.754552 0.346771 0.439600 O\n0.693148 0.967209 0.931711 O\n0.457596 0.842966 0.188445 O\n0.572844 0.021554 0.686593 O\n0.306852 0.532791 0.431711 O\n0.427156 0.978446 0.313407 O\n0.181228 0.758847 0.298887 O\n0.318772 0.758847 0.798887 O\n0.544402 0.716183 0.954384 O\n0.754552 0.846771 0.060400 O\n0.542404 0.657034 0.688445 O\n0.806852 0.467209 0.068289 O\n0.181228 0.258847 0.201113 O\n0.254552 0.153229 0.439600 O\n0.542404 0.157034 0.811555 O\n0.693148 0.467209 0.568289 O\n0.245448 0.653229 0.560400 O\n0.193148 0.532791 0.931711 O\n0.681228 0.741153 0.298887 O\n0.072844 0.978446 0.813407 O\n0.818772 0.741153 0.798887 O\n0.818772 0.241153 0.701113 O\n0.806852 0.967209 0.431711 O\n0.254552 0.653229 0.060400 O\n0.193148 0.032791 0.568289 O\n0.318772 0.258847 0.701113 O\n0.044402 0.783817 0.954384 O\n0.455598 0.783817 0.454384 O\n0.681228 0.241153 0.201113 O\n0.455598 0.283817 0.045616 O\n0.544402 0.216183 0.545616 O\n0.044402 0.283817 0.545616 O\n0.457596 0.342966 0.311555 O\n0.572844 0.521554 0.813407 O\n0.955598 0.716183 0.454384 O\n0.042404 0.342966 0.811555 O\n0.927156 0.021554 0.186593 O\n",
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{
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}