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{
"id": "mp-30154",
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"structure_string": "Fe4 Mo8 O14\n1.0\n-3.014826 3.126318 8.875804\n3.014826 -3.126318 8.875804\n3.014826 3.126318 -8.875804\nFe Mo O\n4 8 14\ndirect\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.945104 0.695104 0.250000 Fe\n0.054896 0.304896 0.750000 Fe\n0.881318 0.879360 0.001958 Mo\n0.118682 0.120640 0.998042 Mo\n0.622598 0.120640 0.501958 Mo\n0.377402 0.879360 0.498042 Mo\n0.251742 0.765325 0.013584 Mo\n0.748258 0.761842 0.513584 Mo\n0.748258 0.234675 0.986416 Mo\n0.251742 0.238158 0.486416 Mo\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.132006 0.634419 0.002413 O\n0.867994 0.870408 0.502413 O\n0.867994 0.365581 0.997587 O\n0.132006 0.129592 0.497587 O\n0.368557 0.879177 0.010620 O\n0.631443 0.642063 0.510620 O\n0.631443 0.120823 0.989380 O\n0.368557 0.357937 0.489380 O\n0.279782 0.762591 0.517192 O\n0.720218 0.237409 0.482808 O\n0.254601 0.237409 0.017192 O\n0.745399 0.762591 0.982808 O\n",
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{
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"structure_string": "Nd1 Sb1\n1.0\n0.000000 3.200032 3.200032\n3.200032 0.000000 3.200032\n3.200032 3.200032 0.000000\nNd Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Sb\n",
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"formula_full": "Nd1 Sb1",
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"updated_at": "2021-11-28T01:38:22.713000Z",
"spacegroup": 225
},
{
"id": "mp-865499",
"created_at": "2022-09-04T14:47:44.105789Z",
"structure_string": "V2 Tc1 Os1\n1.0\n0.000000 3.023349 3.023349\n3.023349 0.000000 3.023349\n3.023349 3.023349 0.000000\nV Tc Os\n2 1 1\ndirect\n0.250000 0.250000 0.250000 V\n0.750000 0.750000 0.750000 V\n0.500000 0.500000 0.500000 Tc\n0.000000 0.000000 0.000000 Os\n",
"nsites": 4,
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"formula_full": "V2 Tc1 Os1",
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"updated_at": "2021-11-28T01:38:20.047000Z",
"spacegroup": 225
},
{
"id": "mp-1212887",
"created_at": "2022-09-04T14:47:44.162487Z",
"structure_string": "Er4 Ga18 Ru6\n1.0\n3.762411 -6.454018 0.000000\n3.762411 6.454018 0.000000\n0.000000 0.000000 9.694214\nEr Ga Ru\n4 18 6\ndirect\n0.996910 0.669056 0.250000 Er\n0.003090 0.330944 0.750000 Er\n0.669056 0.996910 0.250000 Er\n0.330944 0.003090 0.750000 Er\n0.125213 0.125213 0.250000 Ga\n0.874787 0.874787 0.750000 Ga\n0.004704 0.335172 0.076111 Ga\n0.995296 0.664828 0.923889 Ga\n0.995296 0.664828 0.576111 Ga\n0.335172 0.004704 0.423889 Ga\n0.004704 0.335172 0.423889 Ga\n0.664828 0.995296 0.576111 Ga\n0.664828 0.995296 0.923889 Ga\n0.335172 0.004704 0.076111 Ga\n0.336613 0.336613 0.560397 Ga\n0.663387 0.663387 0.439603 Ga\n0.663387 0.663387 0.060397 Ga\n0.336613 0.336613 0.939603 Ga\n0.336631 0.547875 0.250000 Ga\n0.663369 0.452125 0.750000 Ga\n0.547875 0.336631 0.250000 Ga\n0.452125 0.663369 0.750000 Ga\n0.674087 0.325913 0.000000 Ru\n0.325913 0.674087 0.000000 Ru\n0.325913 0.674087 0.500000 Ru\n0.674087 0.325913 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n",
"nsites": 28,
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"elements": [
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"density": 8.925062876553898,
"density_atomic": 0.05947288759340766,
"volume": 470.80276631975227,
"volume_molar": 10.12585903205334,
"formula_full": "Er4 Ga18 Ru6",
"formula_reduced": "Er2(Ga3Ru)3",
"formula_anonymous": "A2B3C9",
"energy": -143.23200234,
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},
{
"id": "mp-1175361",
"created_at": "2022-09-04T14:47:44.178316Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n1.432939 2.686575 0.000000\n-1.432939 2.686575 0.000000\n0.000000 1.866682 29.737090\nLi Mn Co O\n7 4 1 12\ndirect\n0.501888 0.501888 0.747656 Li\n0.163668 0.163668 0.581180 Li\n0.836332 0.836332 0.418820 Li\n0.498112 0.498112 0.252344 Li\n0.144303 0.144303 0.078599 Li\n0.855697 0.855697 0.921401 Li\n0.500000 0.500000 0.000000 Li\n0.171404 0.171404 0.831594 Mn\n0.828596 0.828596 0.168406 Mn\n0.830800 0.830800 0.665082 Mn\n0.169200 0.169200 0.334918 Mn\n0.500000 0.500000 0.500000 Co\n0.820688 0.820688 0.793275 O\n0.476072 0.476072 0.627038 O\n0.173630 0.173630 0.462152 O\n0.810810 0.810810 0.296022 O\n0.488224 0.488224 0.133079 O\n0.170690 0.170690 0.956625 O\n0.189190 0.189190 0.703978 O\n0.826370 0.826370 0.537848 O\n0.523928 0.523928 0.372962 O\n0.179312 0.179312 0.206725 O\n0.829310 0.829310 0.043375 O\n0.511776 0.511776 0.866921 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.7660246623141242,
"density_atomic": 0.10482288459228802,
"volume": 228.95763738375234,
"volume_molar": 5.745063001674978,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -162.82544146,
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"spacegroup": 12
},
{
"id": "mp-568938",
"created_at": "2022-09-04T14:47:44.180667Z",
"structure_string": "Pr1\n1.0\n-2.190241 2.190241 1.882178\n2.190241 -2.190241 1.882178\n2.190241 2.190241 -1.882178\nPr\n1\ndirect\n0.000000 0.000000 0.000000 Pr\n",
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"density_atomic": 0.027688249960993765,
"volume": 36.11640321828808,
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"formula_full": "Pr1",
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"energy": -4.69519808,
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"updated_at": "2021-11-28T01:38:18.762000Z",
"spacegroup": 139
},
{
"id": "mp-1225979",
"created_at": "2022-09-04T14:47:44.107179Z",
"structure_string": "Cs2 Co2 Cu2 F12\n1.0\n-3.642703 3.747579 5.164629\n3.642703 -3.747579 5.164629\n3.642703 3.747579 -5.164629\nCs Co Cu F\n2 2 2 12\ndirect\n0.623587 0.873587 0.750000 Cs\n0.376413 0.126413 0.250000 Cs\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.070634 0.820634 0.250000 F\n0.681118 0.431118 0.250000 F\n0.068299 0.818997 0.637236 F\n0.681761 0.431062 0.862764 F\n0.681761 0.818997 0.250699 F\n0.068299 0.431062 0.249301 F\n0.929366 0.179366 0.750000 F\n0.318882 0.568882 0.750000 F\n0.931701 0.181003 0.362764 F\n0.318239 0.568938 0.137236 F\n0.318239 0.181003 0.749301 F\n0.931701 0.568938 0.750699 F\n",
"nsites": 18,
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"elements": [
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"F"
],
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"density": 4.349837050608261,
"density_atomic": 0.06382617581287482,
"volume": 282.0159561615016,
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"formula_full": "Cs2 Co2 Cu2 F12",
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"updated_at": "2021-11-28T01:38:18.897000Z",
"spacegroup": 74
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{
"id": "mp-1193575",
"created_at": "2022-09-04T14:47:44.151998Z",
"structure_string": "Mn2 Nb8 Se16\n1.0\n3.511003 -6.081235 0.000000\n3.511003 6.081235 0.000000\n0.000000 0.000000 12.929020\nMn Nb Se\n2 8 16\ndirect\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.250000 Nb\n0.000000 0.000000 0.750000 Nb\n0.507591 0.015182 0.250000 Nb\n0.984818 0.492409 0.250000 Nb\n0.507591 0.492409 0.250000 Nb\n0.492409 0.984818 0.750000 Nb\n0.015182 0.507591 0.750000 Nb\n0.492409 0.507591 0.750000 Nb\n0.333333 0.666667 0.883466 Se\n0.666667 0.333333 0.116534 Se\n0.666667 0.333333 0.383466 Se\n0.333333 0.666667 0.616534 Se\n0.169373 0.830627 0.377807 Se\n0.169373 0.338745 0.377807 Se\n0.661255 0.830627 0.377807 Se\n0.830627 0.169373 0.622193 Se\n0.830627 0.661255 0.622193 Se\n0.338745 0.169373 0.622193 Se\n0.830627 0.169373 0.877807 Se\n0.830627 0.661255 0.877807 Se\n0.338745 0.169373 0.877807 Se\n0.169373 0.830627 0.122193 Se\n0.169373 0.338745 0.122193 Se\n0.661255 0.830627 0.122193 Se\n",
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{
"id": "mp-30220",
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"structure_string": "Ba12 P12 I8\n1.0\n4.593613 0.000000 0.000000\n0.000000 14.352296 0.000000\n0.000000 0.000000 17.557874\nBa P I\n12 12 8\ndirect\n0.250000 0.458229 0.644195 Ba\n0.750000 0.541771 0.355805 Ba\n0.750000 0.958229 0.855805 Ba\n0.250000 0.041771 0.144195 Ba\n0.250000 0.711003 0.159564 Ba\n0.750000 0.288997 0.840436 Ba\n0.750000 0.211003 0.340436 Ba\n0.250000 0.788997 0.659564 Ba\n0.250000 0.615978 0.870129 Ba\n0.750000 0.384022 0.129871 Ba\n0.750000 0.115978 0.629871 Ba\n0.250000 0.884022 0.370129 Ba\n0.250000 0.373362 0.285647 P\n0.750000 0.626638 0.714353 P\n0.750000 0.873362 0.214353 P\n0.250000 0.126638 0.785647 P\n0.250000 0.253058 0.211106 P\n0.750000 0.746942 0.788894 P\n0.750000 0.753058 0.288894 P\n0.250000 0.246942 0.711106 P\n0.250000 0.503969 0.225176 P\n0.750000 0.496031 0.774824 P\n0.750000 0.003969 0.274824 P\n0.250000 0.996031 0.725176 P\n0.250000 0.113026 0.470083 I\n0.750000 0.886974 0.529917 I\n0.750000 0.613026 0.029917 I\n0.250000 0.386974 0.970083 I\n0.250000 0.634530 0.491427 I\n0.750000 0.365470 0.508573 I\n0.750000 0.134530 0.008573 I\n0.250000 0.865470 0.991427 I\n",
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"volume": 1157.5712047769173,
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"formula_full": "Ba12 P12 I8",
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{
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},
{
"id": "mp-565968",
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"structure_string": "Na16 Fe8 Cu8 F56\n1.0\n3.715731 6.313083 0.000000\n-3.715731 6.313083 0.000000\n0.000000 3.933971 24.621070\nNa Fe Cu F\n16 8 8 56\ndirect\n0.217445 0.289736 0.247016 Na\n0.120546 0.132484 0.623001 Na\n0.132484 0.120546 0.123001 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.779031 0.220969 0.750000 Na\n0.879454 0.867516 0.376999 Na\n0.220969 0.779031 0.250000 Na\n0.867516 0.879454 0.876999 Na\n0.289736 0.217445 0.747016 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.500000 0.000000 Na\n0.710264 0.782555 0.252984 Na\n0.782555 0.710264 0.752984 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.364427 0.888877 0.374616 Fe\n0.250197 0.749803 0.750000 Fe\n0.749803 0.250197 0.250000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.111123 0.635573 0.125384 Fe\n0.888877 0.364427 0.874616 Fe\n0.635573 0.111123 0.625384 Fe\n0.133671 0.614480 0.625675 Cu\n0.631427 0.613936 0.627384 Cu\n0.614480 0.133671 0.125675 Cu\n0.386064 0.368573 0.872616 Cu\n0.368573 0.386064 0.372616 Cu\n0.385520 0.866329 0.874325 Cu\n0.866329 0.385520 0.374325 Cu\n0.613936 0.631427 0.127384 Cu\n0.307373 0.728004 0.141973 F\n0.363706 0.466623 0.788396 F\n0.137313 0.632863 0.705193 F\n0.466623 0.363706 0.288396 F\n0.868191 0.793847 0.467247 F\n0.680408 0.362191 0.102873 F\n0.263372 0.419241 0.455713 F\n0.636294 0.533377 0.211604 F\n0.362745 0.964262 0.295211 F\n0.636545 0.181964 0.545680 F\n0.140660 0.026366 0.710081 F\n0.637255 0.035738 0.704789 F\n0.539719 0.917156 0.610207 F\n0.035738 0.637255 0.204789 F\n0.131809 0.206153 0.532753 F\n0.533377 0.636294 0.711604 F\n0.206153 0.131809 0.032753 F\n0.664861 0.704801 0.360352 F\n0.335139 0.295199 0.639648 F\n0.632863 0.137313 0.205193 F\n0.907979 0.542276 0.648892 F\n0.728004 0.307373 0.641973 F\n0.818036 0.363455 0.954320 F\n0.092021 0.457724 0.351108 F\n0.362191 0.680408 0.602873 F\n0.936529 0.932478 0.610421 F\n0.637809 0.319592 0.397127 F\n0.419241 0.263372 0.955713 F\n0.736628 0.580759 0.544287 F\n0.542276 0.907979 0.148892 F\n0.862687 0.367137 0.294807 F\n0.917156 0.539719 0.110207 F\n0.131993 0.592895 0.545999 F\n0.964262 0.362745 0.795211 F\n0.704801 0.664861 0.860352 F\n0.973634 0.859340 0.789919 F\n0.026366 0.140660 0.210081 F\n0.271996 0.692627 0.358027 F\n0.859340 0.973634 0.289919 F\n0.319592 0.637809 0.897127 F\n0.407105 0.868007 0.954001 F\n0.063471 0.067522 0.389579 F\n0.363455 0.818036 0.454320 F\n0.692627 0.271996 0.858027 F\n0.932478 0.936529 0.110421 F\n0.367137 0.862687 0.794807 F\n0.580759 0.736628 0.044287 F\n0.457724 0.092021 0.851108 F\n0.592895 0.131993 0.045999 F\n0.868007 0.407105 0.454001 F\n0.295199 0.335139 0.139648 F\n0.793847 0.868191 0.967247 F\n0.082844 0.460281 0.889793 F\n0.460281 0.082844 0.389793 F\n0.067522 0.063471 0.889579 F\n0.181964 0.636545 0.045680 F\n",
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{
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"structure_string": "Li4 Co3 Cu3 Te2 O16\n1.0\n5.755011 0.000000 0.000000\n-2.808237 5.166411 0.000000\n-0.031045 -0.686633 9.566681\nLi Co Cu Te O\n4 3 3 2 16\ndirect\n0.328193 0.671610 0.911135 Li\n0.006954 0.020598 0.988346 Li\n0.001590 0.999170 0.483164 Li\n0.659762 0.303562 0.413810 Li\n0.170932 0.346494 0.216605 Co\n0.834526 0.174716 0.714365 Co\n0.342722 0.172219 0.713215 Co\n0.662972 0.837465 0.210553 Cu\n0.176352 0.842173 0.210641 Cu\n0.834646 0.666997 0.712096 Cu\n0.331174 0.649878 0.487841 Te\n0.667179 0.350323 0.981829 Te\n0.675148 0.831236 0.591135 O\n0.483021 0.938267 0.356593 O\n0.327354 0.652866 0.122797 O\n0.006522 0.020531 0.291897 O\n0.011543 0.015121 0.799600 O\n0.177339 0.839827 0.588694 O\n0.453031 0.464574 0.355414 O\n0.023033 0.484271 0.355684 O\n0.836299 0.693223 0.082095 O\n0.162785 0.323701 0.602015 O\n0.961993 0.477191 0.844502 O\n0.487804 0.464217 0.846742 O\n0.661097 0.322846 0.618774 O\n0.843837 0.202308 0.086548 O\n0.524471 0.043436 0.833090 O\n0.348017 0.191181 0.088658 O\n",
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}