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{
"id": "mp-973022",
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"structure_string": "Sc1 Ru3\n1.0\n-1.949259 1.949259 4.022291\n1.949259 -1.949259 4.022291\n1.949259 1.949259 -4.022291\nSc Ru\n1 3\ndirect\n0.000000 0.000000 0.000000 Sc\n0.750000 0.250000 0.500000 Ru\n0.250000 0.750000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n",
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{
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{
"id": "mp-727792",
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"structure_string": "Na2 Cd4 Ge6 O18\n1.0\n8.141995 0.000000 0.000000\n-1.581344 7.017653 0.000000\n-0.500594 -0.140785 7.238674\nNa Cd Ge O\n2 4 6 18\ndirect\n0.561456 0.261942 0.352479 Na\n0.438544 0.738058 0.647521 Na\n0.852997 0.589278 0.141354 Cd\n0.147003 0.410722 0.858646 Cd\n0.851596 0.089507 0.133036 Cd\n0.148404 0.910493 0.866964 Cd\n0.790367 0.591695 0.652817 Ge\n0.209633 0.408305 0.347183 Ge\n0.793148 0.052858 0.648364 Ge\n0.206852 0.947142 0.351636 Ge\n0.540545 0.261338 0.858288 Ge\n0.459455 0.738662 0.141712 Ge\n0.941296 0.611178 0.839621 O\n0.058704 0.388822 0.160379 O\n0.950576 0.108231 0.830744 O\n0.049424 0.891769 0.169256 O\n0.584727 0.470661 0.718737 O\n0.415273 0.529339 0.281263 O\n0.589419 0.079844 0.709761 O\n0.410581 0.920156 0.290239 O\n0.673936 0.794934 0.103840 O\n0.326064 0.205066 0.896160 O\n0.675577 0.292140 0.060701 O\n0.324423 0.707860 0.939299 O\n0.814220 0.486479 0.437593 O\n0.185780 0.513521 0.562407 O\n0.843301 0.173783 0.440980 O\n0.156699 0.826217 0.559020 O\n0.733753 0.808003 0.583046 O\n0.266247 0.191997 0.416954 O\n",
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"elements": [
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],
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"density": 4.895897661982092,
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"volume": 413.6011518327857,
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"formula_full": "Na2 Cd4 Ge6 O18",
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"spacegroup": 2
},
{
"id": "mp-1212170",
"created_at": "2022-09-04T14:41:45.330961Z",
"structure_string": "Sr8 Cd22\n1.0\n0.000000 0.000000 7.936055\n-7.770125 7.770125 3.968028\n-7.770125 -7.770125 3.968028\nSr Cd\n8 22\ndirect\n0.693384 0.136351 0.863649 Sr\n0.693384 0.863649 0.136351 Sr\n0.807032 0.636351 0.636351 Sr\n0.556616 0.636351 0.363649 Sr\n0.556616 0.363649 0.636351 Sr\n0.079735 0.363649 0.363649 Sr\n0.442968 0.863649 0.863649 Sr\n0.170265 0.136351 0.136351 Sr\n0.000000 0.000000 0.000000 Cd\n0.250000 0.500000 0.500000 Cd\n0.125000 0.750000 0.250000 Cd\n0.125000 0.250000 0.750000 Cd\n0.625000 0.250000 0.250000 Cd\n0.125000 0.750000 0.750000 Cd\n0.373643 0.876980 0.590627 Cd\n0.841251 0.123020 0.409373 Cd\n0.214271 0.909373 0.376980 Cd\n0.876357 0.909373 0.623020 Cd\n0.876357 0.623020 0.909373 Cd\n0.500623 0.090627 0.623020 Cd\n0.408749 0.090627 0.376980 Cd\n0.408749 0.376980 0.090627 Cd\n0.035729 0.123020 0.590627 Cd\n0.035729 0.590627 0.123020 Cd\n0.749377 0.876980 0.409373 Cd\n0.749377 0.409373 0.876980 Cd\n0.373643 0.590627 0.876980 Cd\n0.841251 0.409373 0.123020 Cd\n0.500623 0.623020 0.090627 Cd\n0.214271 0.376980 0.909373 Cd\n",
"nsites": 30,
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"elements": [
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"density": 5.500037086849256,
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"volume": 958.2761416406767,
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"formula_full": "Sr8 Cd22",
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"spacegroup": 141
},
{
"id": "mp-773196",
"created_at": "2022-09-04T14:41:45.333323Z",
"structure_string": "Li2 Co2 C2 S2 O14\n1.0\n6.465343 0.000000 0.000000\n0.000000 5.132565 0.000000\n0.000000 0.544927 8.805147\nLi Co C S O\n2 2 2 2 14\ndirect\n0.488072 0.779231 0.799870 Li\n0.988072 0.220769 0.200130 Li\n0.233641 0.216290 0.655030 Co\n0.733641 0.783710 0.344970 Co\n0.259103 0.272169 0.929722 C\n0.759103 0.727831 0.070278 C\n0.748018 0.270570 0.574707 S\n0.248018 0.729430 0.425293 S\n0.721825 0.696059 0.933950 O\n0.267032 0.044517 0.870760 O\n0.284746 0.464745 0.825404 O\n0.933191 0.210880 0.671055 O\n0.567737 0.169510 0.663360 O\n0.265157 0.850746 0.573488 O\n0.733627 0.560150 0.544561 O\n0.233627 0.439850 0.455439 O\n0.765157 0.149254 0.426512 O\n0.067737 0.830490 0.336640 O\n0.433191 0.789120 0.328945 O\n0.784746 0.535255 0.174596 O\n0.767032 0.955483 0.129240 O\n0.221825 0.303941 0.066050 O\n",
"nsites": 22,
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"elements": [
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"density": 2.5226858996958477,
"density_atomic": 0.07529394316539559,
"volume": 292.18817709776954,
"volume_molar": 7.998174231320801,
"formula_full": "Li2 Co2 C2 S2 O14",
"formula_reduced": "LiCoCSO7",
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"energy": -153.17238577,
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"spacegroup": 4
},
{
"id": "mp-1104285",
"created_at": "2022-09-04T14:41:45.415386Z",
"structure_string": "Rb2 Ni2 C4 N4 Cl2\n1.0\n-3.538588 3.538588 5.762975\n3.538588 -3.538588 5.762975\n3.538588 3.538588 -5.762975\nRb Ni C N Cl\n2 2 4 4 2\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.183046 0.183046 0.366091 C\n0.816954 0.816954 0.633909 C\n0.183046 0.816954 0.000000 C\n0.816954 0.183046 0.000000 C\n0.699767 0.699767 0.399534 N\n0.300233 0.300233 0.600466 N\n0.699767 0.300233 0.000000 N\n0.300233 0.699767 0.000000 N\n0.719502 0.719502 0.000000 Cl\n0.280498 0.280498 0.000000 Cl\n",
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"formula_full": "Rb2 Ni2 C4 N4 Cl2",
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{
"id": "mp-643756",
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"structure_string": "Eu2 Mg2 H8\n1.0\n1.939626 -6.566629 0.000000\n1.939626 6.566629 0.000000\n0.000000 0.000000 5.568230\nEu Mg H\n2 2 8\ndirect\n0.151885 0.848115 0.255965 Eu\n0.848115 0.151885 0.755965 Eu\n0.414309 0.585691 0.304256 Mg\n0.585691 0.414309 0.804256 Mg\n0.330349 0.669651 0.024888 H\n0.669651 0.330349 0.524888 H\n0.295831 0.704169 0.510033 H\n0.704169 0.295831 0.010033 H\n0.072826 0.927174 0.847349 H\n0.927174 0.072826 0.347349 H\n0.544065 0.455935 0.156509 H\n0.455935 0.544065 0.656509 H\n",
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{
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"structure_string": "Rb1 S1\n1.0\n0.000000 3.402904 3.402904\n3.402904 0.000000 3.402904\n3.402904 3.402904 0.000000\nRb S\n1 1\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 S\n",
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{
"id": "mp-1196133",
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"structure_string": "U8 P4 Cl44 O4\n1.0\n8.517192 0.000000 0.000000\n0.000000 8.615967 0.000000\n0.000000 0.000000 23.596550\nU P Cl O\n8 4 44 4\ndirect\n0.250000 0.220462 0.147285 U\n0.250000 0.720462 0.352715 U\n0.750000 0.779538 0.852715 U\n0.750000 0.279538 0.647285 U\n0.250000 0.278077 0.713215 U\n0.250000 0.778077 0.786785 U\n0.750000 0.721923 0.286785 U\n0.750000 0.221923 0.213215 U\n0.250000 0.282589 0.985757 P\n0.250000 0.782589 0.514243 P\n0.750000 0.717411 0.014243 P\n0.750000 0.217411 0.485757 P\n0.063665 0.211664 0.942745 Cl\n0.436335 0.711664 0.557255 Cl\n0.563665 0.788336 0.057255 Cl\n0.936335 0.288336 0.442745 Cl\n0.936335 0.788336 0.057255 Cl\n0.563665 0.288336 0.442745 Cl\n0.436335 0.211664 0.942745 Cl\n0.063665 0.711664 0.557255 Cl\n0.557166 0.279800 0.743361 Cl\n0.942834 0.779800 0.756639 Cl\n0.057166 0.720200 0.256639 Cl\n0.442834 0.220200 0.243361 Cl\n0.442834 0.720200 0.256639 Cl\n0.057166 0.220200 0.243361 Cl\n0.942834 0.279800 0.743361 Cl\n0.557166 0.779800 0.756639 Cl\n0.059520 0.284287 0.614174 Cl\n0.440480 0.784287 0.885826 Cl\n0.559520 0.715713 0.385826 Cl\n0.940480 0.215713 0.114174 Cl\n0.940480 0.715713 0.385826 Cl\n0.559520 0.215713 0.114174 Cl\n0.440480 0.284287 0.614174 Cl\n0.059520 0.784287 0.885826 Cl\n0.250000 0.012720 0.519371 Cl\n0.250000 0.512720 0.980629 Cl\n0.750000 0.987280 0.480629 Cl\n0.750000 0.487280 0.019371 Cl\n0.250000 0.010884 0.359807 Cl\n0.250000 0.510884 0.140193 Cl\n0.750000 0.989116 0.640193 Cl\n0.750000 0.489116 0.859807 Cl\n0.250000 0.085380 0.812138 Cl\n0.250000 0.585380 0.687862 Cl\n0.750000 0.914620 0.187862 Cl\n0.750000 0.414620 0.312138 Cl\n0.250000 0.428095 0.361533 Cl\n0.250000 0.928095 0.138467 Cl\n0.750000 0.571905 0.638467 Cl\n0.750000 0.071905 0.861533 Cl\n0.250000 0.471697 0.815250 Cl\n0.250000 0.971697 0.684750 Cl\n0.750000 0.528303 0.184750 Cl\n0.750000 0.028303 0.315250 Cl\n0.250000 0.725105 0.454534 O\n0.250000 0.225105 0.045466 O\n0.750000 0.274895 0.545466 O\n0.750000 0.774895 0.954534 O\n",
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{
"id": "mp-765477",
"created_at": "2022-09-04T14:41:45.519866Z",
"structure_string": "La8 Mn7 O24\n1.0\n7.865820 0.000000 0.000000\n-0.127227 7.869975 0.000000\n-3.745833 -3.797495 7.802282\nLa Mn O\n8 7 24\ndirect\n0.862364 0.384653 0.242932 La\n0.620031 0.138185 0.760248 La\n0.615735 0.613479 0.765280 La\n0.859287 0.862872 0.244929 La\n0.379969 0.861815 0.239752 La\n0.137636 0.615347 0.757068 La\n0.140713 0.137128 0.755071 La\n0.384265 0.386521 0.234720 La\n0.500000 0.000000 0.000000 Mn\n0.750264 0.250848 0.499968 Mn\n0.755722 0.755066 0.511334 Mn\n0.000000 0.500000 0.000000 Mn\n0.249736 0.749152 0.500031 Mn\n0.244278 0.244934 0.488666 Mn\n0.000000 0.000000 0.000000 Mn\n0.947758 0.735066 0.967889 O\n0.909359 0.343004 0.748280 O\n0.840261 0.917548 0.756201 O\n0.751509 0.456033 0.975032 O\n0.979480 0.196556 0.460542 O\n0.804305 0.518129 0.537730 O\n0.703854 0.985958 0.468209 O\n0.458557 0.219729 0.968142 O\n0.405756 0.836919 0.748454 O\n0.767707 0.052083 0.033035 O\n0.666239 0.613548 0.273471 O\n0.518093 0.296108 0.533306 O\n0.333761 0.386452 0.726529 O\n0.481907 0.703892 0.466694 O\n0.232293 0.947917 0.966965 O\n0.594244 0.163081 0.251546 O\n0.296146 0.014042 0.531791 O\n0.541443 0.780271 0.031858 O\n0.195695 0.481871 0.462270 O\n0.248491 0.543967 0.024968 O\n0.020520 0.803444 0.539458 O\n0.159739 0.082452 0.243799 O\n0.090641 0.656996 0.251720 O\n0.052242 0.264934 0.032111 O\n",
"nsites": 39,
"nelements": 3,
"elements": [
"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O",
"density": 6.462800409016519,
"density_atomic": 0.08074685337452882,
"volume": 482.9909571721138,
"volume_molar": 7.4580500766605144,
"formula_full": "La8 Mn7 O24",
"formula_reduced": "La8Mn7O24",
"formula_anonymous": "A7B8C24",
"energy": -338.6912093,
"energy_per_atom": -8.684389982051282,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -310.5272093,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.0031844,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.498000Z",
"spacegroup": 2
},
{
"id": "mp-768656",
"created_at": "2022-09-04T14:41:45.291293Z",
"structure_string": "Na2 Sb2 C2 S2 O14\n1.0\n6.805912 0.000000 0.000000\n0.000000 5.844262 0.000000\n0.000000 0.706483 8.999766\nNa Sb C S O\n2 2 2 2 14\ndirect\n0.499500 0.243513 0.783773 Na\n0.999500 0.756487 0.216227 Na\n0.757287 0.794315 0.636810 Sb\n0.257287 0.205685 0.363190 Sb\n0.737796 0.723280 0.919121 C\n0.237796 0.276720 0.080879 C\n0.257202 0.726891 0.598287 S\n0.757202 0.273109 0.401713 S\n0.253123 0.305041 0.945641 O\n0.746204 0.932656 0.840627 O\n0.716244 0.556269 0.825963 O\n0.081026 0.782139 0.689436 O\n0.420414 0.875390 0.651103 O\n0.719678 0.203924 0.563793 O\n0.309376 0.483628 0.615942 O\n0.809376 0.516372 0.384058 O\n0.219678 0.796076 0.436207 O\n0.920414 0.124610 0.348897 O\n0.581026 0.217861 0.310564 O\n0.216244 0.443731 0.174037 O\n0.246204 0.067344 0.159373 O\n0.753122 0.694959 0.054359 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Na",
"Sb",
"C",
"S",
"O"
],
"chemical_system": "C-Na-O-S-Sb",
"density": 2.790875146783725,
"density_atomic": 0.06145758019673078,
"volume": 357.97048841780276,
"volume_molar": 9.798857587172536,
"formula_full": "Na2 Sb2 C2 S2 O14",
"formula_reduced": "NaSbCSO7",
"formula_anonymous": "ABCDE7",
"energy": -148.50223368,
"energy_per_atom": -6.750101530909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.88423368,
"band_gap": 3.8056,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.970000Z",
"spacegroup": 4
},
{
"id": "mp-1234105",
"created_at": "2022-09-04T14:41:45.177334Z",
"structure_string": "Mg1 Ag14 Pb6 O18\n1.0\n-3.081003 5.331707 6.550940\n3.100755 5.205197 -6.439138\n-6.250970 -0.082029 -6.522890\nMg Ag Pb O\n1 14 6 18\ndirect\n0.388847 0.619649 0.380639 Mg\n0.827721 0.178520 0.648369 Ag\n0.161157 0.320348 0.830146 Ag\n0.685204 0.851031 0.828528 Ag\n0.489727 0.987559 0.506962 Ag\n0.088627 0.911419 0.941231 Ag\n0.217182 0.775657 0.749147 Ag\n0.403013 0.607159 0.701449 Ag\n0.616697 0.393709 0.411520 Ag\n0.748260 0.237140 0.242515 Ag\n0.911938 0.077438 0.058735 Ag\n0.020771 0.514304 0.504660 Ag\n0.836331 0.663912 0.164016 Ag\n0.154818 0.845755 0.317899 Ag\n0.507330 0.446605 0.051478 Ag\n0.495731 0.178377 0.815746 Pb\n0.829696 0.506260 0.821773 Pb\n0.166079 0.174407 0.488858 Pb\n0.828353 0.836129 0.493116 Pb\n0.149395 0.475407 0.143743 Pb\n0.512227 0.869079 0.129113 Pb\n0.766622 0.232772 0.835096 O\n0.564761 0.442654 0.823474 O\n0.894189 0.114286 0.471846 O\n0.223292 0.138617 0.762930 O\n0.866033 0.781844 0.767433 O\n0.480772 0.907630 0.861275 O\n0.104107 0.516238 0.882627 O\n0.435030 0.190079 0.551559 O\n0.823134 0.564627 0.556163 O\n0.522663 0.138244 0.072871 O\n0.204427 0.448855 0.445443 O\n0.892179 0.480949 0.091544 O\n0.557257 0.793167 0.465734 O\n0.118451 0.215222 0.225940 O\n0.783368 0.852808 0.228559 O\n0.424566 0.526057 0.217399 O\n0.099016 0.904781 0.507317 O\n0.239025 0.743313 0.179134 O\n",
"nsites": 39,
"nelements": 4,
"elements": [
"Mg",
"Ag",
"Pb",
"O"
],
"chemical_system": "Ag-Mg-O-Pb",
"density": 7.952048192006729,
"density_atomic": 0.060921709850200456,
"volume": 640.1658800433631,
"volume_molar": 9.88504881889848,
"formula_full": "Mg1 Ag14 Pb6 O18",
"formula_reduced": "MgAg14(PbO3)6",
"formula_anonymous": "AB6C14D18",
"energy": -185.55479054000003,
"energy_per_atom": -4.757815142051283,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -173.18879054,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.792000Z",
"spacegroup": 1
}
]
}