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{
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"results": [
{
"id": "mp-1078605",
"created_at": "2022-09-04T14:45:05.901056Z",
"structure_string": "Pt2 N4 Cl4\n1.0\n5.999398 -0.047543 -1.556713\n-0.313484 5.757719 1.708507\n-1.853535 2.154468 7.896066\nPt N Cl\n2 4 4\ndirect\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n0.742932 0.754389 0.515176 N\n0.257068 0.245611 0.484824 N\n0.256414 0.760103 0.243932 N\n0.743586 0.239897 0.756068 N\n0.767582 0.649265 0.031066 Cl\n0.232418 0.350735 0.968934 Cl\n0.260029 0.999748 0.697587 Cl\n0.739971 0.000252 0.302413 Cl\n",
"nsites": 10,
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"elements": [
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"N",
"Cl"
],
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"density": 4.152453263867071,
"density_atomic": 0.04252783822052856,
"volume": 235.140096897117,
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"formula_full": "Pt2 N4 Cl4",
"formula_reduced": "Pt(NCl)2",
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"updated_at": "2021-11-28T01:36:48.072000Z",
"spacegroup": 2
},
{
"id": "mp-1181745",
"created_at": "2022-09-04T14:45:05.941947Z",
"structure_string": "K12 B28 Pt4 O80\n1.0\n8.424653 0.000000 0.000000\n0.000000 11.101078 0.000000\n0.000000 0.000000 19.514366\nK B Pt O\n12 28 4 80\ndirect\n0.114409 0.521043 0.888221 K\n0.385591 0.978957 0.388221 K\n0.885591 0.021043 0.111779 K\n0.614409 0.478957 0.611779 K\n0.885591 0.478957 0.111779 K\n0.614409 0.021043 0.611779 K\n0.114409 0.978957 0.888221 K\n0.385591 0.521043 0.388221 K\n0.219897 0.750000 0.584669 K\n0.280103 0.750000 0.084669 K\n0.780103 0.250000 0.415331 K\n0.719897 0.250000 0.915331 K\n0.939060 0.404400 0.739209 B\n0.560940 0.095600 0.239209 B\n0.060940 0.904400 0.260791 B\n0.439060 0.595600 0.760791 B\n0.060940 0.595600 0.260791 B\n0.439060 0.904400 0.760791 B\n0.939060 0.095600 0.739209 B\n0.560940 0.404400 0.239209 B\n0.200384 0.418858 0.552872 B\n0.299616 0.081142 0.052872 B\n0.799616 0.918858 0.447128 B\n0.700384 0.581142 0.947128 B\n0.799616 0.581142 0.447128 B\n0.700384 0.918858 0.947128 B\n0.200384 0.081142 0.552872 B\n0.299616 0.418858 0.052872 B\n0.162718 0.250000 0.744699 B\n0.337282 0.250000 0.244699 B\n0.837282 0.750000 0.255301 B\n0.662718 0.750000 0.755301 B\n0.457520 0.250000 0.736323 B\n0.042480 0.250000 0.236323 B\n0.542480 0.750000 0.263677 B\n0.957520 0.750000 0.763677 B\n0.326436 0.250000 0.622847 B\n0.173564 0.250000 0.122847 B\n0.673564 0.750000 0.377153 B\n0.826436 0.750000 0.877153 B\n0.961444 0.250000 0.614153 Pt\n0.538556 0.250000 0.114153 Pt\n0.038556 0.750000 0.385847 Pt\n0.461444 0.750000 0.885847 Pt\n0.875318 0.379982 0.675732 O\n0.624682 0.120018 0.175732 O\n0.124682 0.879982 0.324268 O\n0.375318 0.620018 0.824268 O\n0.124682 0.620018 0.324268 O\n0.375318 0.879982 0.824268 O\n0.875318 0.120018 0.675732 O\n0.624682 0.379982 0.175732 O\n0.046100 0.376851 0.551000 O\n0.453900 0.123149 0.051000 O\n0.953900 0.876851 0.449000 O\n0.546100 0.623149 0.949000 O\n0.953900 0.623149 0.449000 O\n0.546100 0.876851 0.949000 O\n0.046100 0.123149 0.551000 O\n0.453900 0.376851 0.051000 O\n0.171878 0.250000 0.665670 O\n0.328122 0.250000 0.165670 O\n0.828122 0.750000 0.334330 O\n0.671878 0.750000 0.834330 O\n0.077410 0.359347 0.766247 O\n0.422590 0.140653 0.266247 O\n0.922590 0.859347 0.233753 O\n0.577410 0.640653 0.733753 O\n0.922590 0.640653 0.233753 O\n0.577410 0.859347 0.733753 O\n0.077410 0.140653 0.766247 O\n0.422590 0.359347 0.266247 O\n0.328050 0.356144 0.578535 O\n0.171950 0.143856 0.078535 O\n0.671950 0.856144 0.421465 O\n0.828050 0.643856 0.921465 O\n0.671950 0.643856 0.421465 O\n0.828050 0.856144 0.921465 O\n0.328050 0.143856 0.578535 O\n0.171950 0.356144 0.078535 O\n0.319019 0.250000 0.772422 O\n0.180981 0.250000 0.272422 O\n0.680981 0.750000 0.227578 O\n0.819019 0.750000 0.727578 O\n0.465616 0.250000 0.666194 O\n0.034384 0.250000 0.166194 O\n0.534384 0.750000 0.333806 O\n0.965616 0.750000 0.833806 O\n0.859810 0.481216 0.782230 O\n0.640190 0.018784 0.282230 O\n0.140190 0.981216 0.217770 O\n0.359810 0.518784 0.717770 O\n0.140190 0.518784 0.217770 O\n0.359810 0.981216 0.717770 O\n0.859810 0.018784 0.782230 O\n0.640190 0.481216 0.282230 O\n0.594920 0.250000 0.774778 O\n0.905080 0.250000 0.274778 O\n0.405080 0.750000 0.225222 O\n0.094920 0.750000 0.725222 O\n0.233773 0.529484 0.526292 O\n0.266227 0.970516 0.026292 O\n0.766227 0.029484 0.473708 O\n0.733773 0.470516 0.973708 O\n0.766227 0.470516 0.473708 O\n0.733773 0.029484 0.973708 O\n0.233773 0.970516 0.526292 O\n0.266227 0.529484 0.026292 O\n0.771037 0.250000 0.566739 O\n0.728963 0.250000 0.066739 O\n0.228963 0.750000 0.433261 O\n0.271037 0.750000 0.933261 O\n0.373825 0.305754 0.908180 O\n0.126175 0.194246 0.408180 O\n0.626175 0.805754 0.091820 O\n0.873825 0.694246 0.591820 O\n0.626175 0.694246 0.091820 O\n0.873825 0.805754 0.591820 O\n0.373825 0.194246 0.908180 O\n0.126175 0.305754 0.408180 O\n0.058312 0.250000 0.920462 O\n0.441688 0.250000 0.420462 O\n0.941688 0.750000 0.079538 O\n0.558312 0.750000 0.579538 O\n",
"nsites": 124,
"nelements": 4,
"elements": [
"K",
"B",
"Pt",
"O"
],
"chemical_system": "B-K-O-Pt",
"density": 2.5769005142513457,
"density_atomic": 0.0679438360287725,
"volume": 1825.0367840209835,
"volume_molar": 8.863410004477485,
"formula_full": "K12 B28 Pt4 O80",
"formula_reduced": "K3B7PtO20",
"formula_anonymous": "AB3C7D20",
"energy": -809.50188465,
"energy_per_atom": -6.528241005241935,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -796.62188465,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 41.1036626,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.933000Z",
"spacegroup": 62
},
{
"id": "mp-1221512",
"created_at": "2022-09-04T14:45:06.007193Z",
"structure_string": "Mo2 Ir2 C1\n1.0\n9.701820 -1.423153 0.000000\n9.701820 1.423153 0.000000\n9.493059 0.000000 2.456117\nMo Ir C\n2 2 1\ndirect\n0.375661 0.375661 0.375661 Mo\n0.624339 0.624339 0.624339 Mo\n0.880443 0.880443 0.880443 Ir\n0.119557 0.119557 0.119557 Ir\n0.500000 0.500000 0.500000 C\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Mo",
"Ir",
"C"
],
"chemical_system": "C-Ir-Mo",
"density": 14.403973951494429,
"density_atomic": 0.07372014014476129,
"volume": 67.82407073808731,
"volume_molar": 8.16892201801918,
"formula_full": "Mo2 Ir2 C1",
"formula_reduced": "Mo2Ir2C",
"formula_anonymous": "AB2C2",
"energy": -46.34967167,
"energy_per_atom": -9.269934334,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -46.34967167,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 7.43e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.745000Z",
"spacegroup": 166
},
{
"id": "mp-1221397",
"created_at": "2022-09-04T14:45:06.203873Z",
"structure_string": "Mo1 Rh3\n1.0\n1.386459 -2.401417 0.000000\n1.386459 2.401417 0.000000\n0.000000 0.000000 8.828079\nMo Rh\n1 3\ndirect\n0.333333 0.666667 0.000000 Mo\n0.333333 0.666667 0.500000 Rh\n0.000000 0.000000 0.245332 Rh\n0.000000 0.000000 0.754668 Rh\n",
"nsites": 4,
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"elements": [
"Mo",
"Rh"
],
"chemical_system": "Mo-Rh",
"density": 11.430488729323681,
"density_atomic": 0.06804389610187307,
"volume": 58.78558150184893,
"volume_molar": 8.850376161564663,
"formula_full": "Mo1 Rh3",
"formula_reduced": "MoRh3",
"formula_anonymous": "AB3",
"energy": -33.26424867,
"energy_per_atom": -8.3160621675,
"energy_above_hull": null,
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"energy_uncorrected": -33.26424867,
"band_gap": 0.0,
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"total_magnetization": 0.04278,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.611000Z",
"spacegroup": 187
},
{
"id": "mp-1275837",
"created_at": "2022-09-04T14:45:06.218763Z",
"structure_string": "Ca1 Co4 Cu3 O12\n1.0\n-2.999088 5.184992 -2.131440\n2.991653 5.170252 2.105409\n5.996901 0.000990 -2.127084\nCa Co Cu O\n1 4 3 12\ndirect\n0.999996 0.000004 0.999994 Ca\n0.499998 0.500002 0.499997 Co\n0.500000 0.000000 0.000001 Co\n0.999998 0.500000 0.000002 Co\n0.999999 0.999999 0.499998 Co\n0.500008 0.999996 0.499997 Cu\n0.000009 0.499995 0.500011 Cu\n0.500002 0.499999 0.000005 Cu\n0.170401 0.138181 0.693347 O\n0.829600 0.861813 0.306657 O\n0.173623 0.516534 0.314476 O\n0.309422 0.174265 0.140485 O\n0.859927 0.309721 0.167973 O\n0.515165 0.305750 0.834577 O\n0.685422 0.175914 0.519399 O\n0.140073 0.690278 0.832028 O\n0.826373 0.483466 0.685524 O\n0.690573 0.825740 0.859507 O\n0.484833 0.694253 0.165426 O\n0.314578 0.824089 0.480597 O\n",
"nsites": 20,
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"elements": [
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"Cu",
"O"
],
"chemical_system": "Ca-Co-Cu-O",
"density": 5.535228839905819,
"density_atomic": 0.10125097878613266,
"volume": 197.52895468047763,
"volume_molar": 5.947735846307485,
"formula_full": "Ca1 Co4 Cu3 O12",
"formula_reduced": "CaCo4(CuO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -128.5305244,
"energy_per_atom": -6.4265262199999995,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:53.369000Z",
"spacegroup": 148
},
{
"id": "mp-1205655",
"created_at": "2022-09-04T14:45:05.807509Z",
"structure_string": "Nd1 Sn6 Ru4\n1.0\n6.946152 0.000000 0.000000\n0.000000 6.946152 0.000000\n-3.473076 -3.473076 4.943077\nNd Sn Ru\n1 6 4\ndirect\n0.000000 0.000000 0.000000 Nd\n0.470279 0.470279 0.588681 Sn\n0.118402 0.118402 0.588681 Sn\n0.881598 0.529721 0.411319 Sn\n0.529721 0.881598 0.411319 Sn\n0.000000 0.500000 0.000000 Sn\n0.500000 0.000000 0.000000 Sn\n0.405351 0.405351 0.155370 Ru\n0.750019 0.750019 0.155370 Ru\n0.249981 0.594649 0.844630 Ru\n0.594649 0.249981 0.844630 Ru\n",
"nsites": 11,
"nelements": 3,
"elements": [
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],
"chemical_system": "Nd-Ru-Sn",
"density": 8.778153208199768,
"density_atomic": 0.04612185268823818,
"volume": 238.4986586370408,
"volume_molar": 13.057022667122267,
"formula_full": "Nd1 Sn6 Ru4",
"formula_reduced": "Nd(Sn3Ru2)2",
"formula_anonymous": "AB4C6",
"energy": -69.64117554,
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"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:50.557000Z",
"spacegroup": 121
},
{
"id": "mp-1044499",
"created_at": "2022-09-04T14:45:05.833501Z",
"structure_string": "Pr2 Zn2 Sn4 O12\n1.0\n5.579539 0.000000 0.000000\n0.000000 6.139884 0.000000\n0.000000 0.000000 8.172872\nPr Zn Sn O\n2 2 4 12\ndirect\n0.028932 0.671209 0.000000 Pr\n0.528932 0.328791 0.500000 Pr\n0.523356 0.370687 0.000000 Zn\n0.023356 0.629313 0.500000 Zn\n0.007803 0.217002 0.755635 Sn\n0.007803 0.217002 0.244365 Sn\n0.507803 0.782998 0.255635 Sn\n0.507803 0.782998 0.744365 Sn\n0.105668 0.264327 0.500000 O\n0.176130 0.925075 0.806394 O\n0.176130 0.925075 0.193606 O\n0.304195 0.443876 0.188144 O\n0.304195 0.443876 0.811856 O\n0.365882 0.713582 0.500000 O\n0.605668 0.735673 0.000000 O\n0.676130 0.074925 0.693606 O\n0.676130 0.074925 0.306394 O\n0.804195 0.556124 0.688144 O\n0.804195 0.556124 0.311856 O\n0.865882 0.286418 0.000000 O\n",
"nsites": 20,
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"elements": [
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"Zn",
"Sn",
"O"
],
"chemical_system": "O-Pr-Sn-Zn",
"density": 6.402136428084308,
"density_atomic": 0.07143265869668526,
"volume": 279.98397882575347,
"volume_molar": 8.430514655167734,
"formula_full": "Pr2 Zn2 Sn4 O12",
"formula_reduced": "PrZn(SnO3)2",
"formula_anonymous": "ABC2D6",
"energy": -133.35976993,
"energy_per_atom": -6.6679884965,
"energy_above_hull": null,
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"energy_uncorrected": -125.11576993,
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"is_magnetic": false,
"total_magnetization": 8.15e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.627000Z",
"spacegroup": 31
},
{
"id": "mp-1325281",
"created_at": "2022-09-04T14:45:05.941999Z",
"structure_string": "Li12 V16 O12 F36\n1.0\n10.321458 0.000000 0.000000\n-4.840627 9.121729 0.000000\n-0.547244 -5.874467 9.297759\nLi V O F\n12 16 12 36\ndirect\n0.258711 0.371278 0.845111 Li\n0.697443 0.845851 0.429592 Li\n0.706061 0.349039 0.923889 Li\n0.203043 0.846302 0.923950 Li\n0.696116 0.841729 0.933180 Li\n0.205182 0.848405 0.422836 Li\n0.716175 0.349953 0.411560 Li\n0.227648 0.628770 0.683113 Li\n0.730677 0.126679 0.679766 Li\n0.193935 0.341476 0.430397 Li\n0.727713 0.125239 0.182829 Li\n0.228386 0.625483 0.181275 Li\n0.502392 0.247607 0.759982 V\n0.496444 0.999102 0.504778 V\n0.505267 0.753150 0.749582 V\n0.999594 0.748852 0.260685 V\n0.006541 0.014268 0.993381 V\n0.502929 0.511145 0.993527 V\n0.995965 0.496391 0.005921 V\n0.007740 0.252148 0.245460 V\n0.505905 0.511977 0.490960 V\n0.004018 0.011064 0.492562 V\n0.999056 0.748377 0.761822 V\n0.997260 0.499739 0.504255 V\n0.002845 0.249509 0.749701 V\n0.499122 0.248588 0.260650 V\n0.496426 0.998572 0.005377 V\n0.505310 0.752211 0.249072 V\n0.556187 0.168177 0.877962 O\n0.454988 0.822501 0.617686 O\n0.054619 0.668779 0.378205 O\n0.050787 0.179661 0.870660 O\n0.548337 0.678752 0.872139 O\n0.945382 0.322159 0.127092 O\n0.049416 0.179277 0.369785 O\n0.550972 0.680297 0.370200 O\n0.054357 0.666703 0.878078 O\n0.955069 0.323144 0.617785 O\n0.551998 0.168380 0.379420 O\n0.453707 0.821665 0.118818 O\n0.420704 0.369091 0.882428 F\n0.250105 0.553250 0.862313 F\n0.749852 0.434251 0.623692 F\n0.569751 0.633538 0.616852 F\n0.913345 0.866143 0.386085 F\n0.248452 0.051894 0.871441 F\n0.746612 0.551302 0.871012 F\n0.748563 0.054089 0.362631 F\n0.924959 0.371704 0.877895 F\n0.426067 0.874601 0.876655 F\n0.249947 0.935066 0.125733 F\n0.069358 0.130716 0.118910 F\n0.250213 0.450200 0.635170 F\n0.749242 0.951287 0.629300 F\n0.081532 0.636020 0.616003 F\n0.582851 0.136614 0.614902 F\n0.955762 0.822545 0.616728 F\n0.443807 0.323265 0.628119 F\n0.747179 0.548902 0.370583 F\n0.247945 0.051443 0.369772 F\n0.917964 0.870450 0.884893 F\n0.930160 0.375207 0.375854 F\n0.426481 0.874263 0.376197 F\n0.748820 0.051858 0.862930 F\n0.249149 0.933913 0.626443 F\n0.077401 0.140940 0.610138 F\n0.250056 0.451842 0.131616 F\n0.749844 0.951500 0.128182 F\n0.581367 0.135336 0.116491 F\n0.082998 0.637240 0.114799 F\n0.455076 0.322166 0.116121 F\n0.956204 0.822638 0.115128 F\n0.416176 0.369343 0.384101 F\n0.250517 0.554513 0.364084 F\n0.748292 0.434578 0.124285 F\n0.577305 0.640853 0.110741 F\n",
"nsites": 76,
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"elements": [
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"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.3657164397952686,
"density_atomic": 0.0868194623620407,
"volume": 875.3797585508754,
"volume_molar": 6.936394900589717,
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