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{
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"results": [
{
"id": "mp-9889",
"created_at": "2022-09-04T14:43:35.750307Z",
"structure_string": "Ga2 S2\n1.0\n8.762751 -1.818497 0.000000\n8.762751 1.818497 0.000000\n8.385365 0.000000 3.127040\nGa S\n2 2\ndirect\n0.952756 0.952756 0.952756 Ga\n0.047244 0.047244 0.047244 Ga\n0.244764 0.244764 0.244764 S\n0.755236 0.755236 0.755236 S\n",
"nsites": 4,
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"density": 3.392026074169878,
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"volume": 99.65899248132716,
"volume_molar": 15.004012018058347,
"formula_full": "Ga2 S2",
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"updated_at": "2021-11-28T01:36:18.677000Z",
"spacegroup": 166
},
{
"id": "mp-9888",
"created_at": "2022-09-04T14:44:23.579011Z",
"structure_string": "Ir3 Se8\n1.0\n4.267654 -4.304177 0.000000\n4.267654 4.304177 0.000000\n-0.073359 0.000000 6.060811\nIr Se\n3 8\ndirect\n0.500000 0.000000 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.617808 0.883980 0.121330 Se\n0.883980 0.121330 0.617808 Se\n0.121330 0.617808 0.883980 Se\n0.625238 0.625238 0.625238 Se\n0.374762 0.374762 0.374762 Se\n0.878670 0.382192 0.116020 Se\n0.116020 0.878670 0.382192 Se\n0.382192 0.116020 0.878670 Se\n",
"nsites": 11,
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"elements": [
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"Se"
],
"chemical_system": "Ir-Se",
"density": 9.011455738732181,
"density_atomic": 0.04940292057631543,
"volume": 222.6589009653324,
"volume_molar": 12.189847664364834,
"formula_full": "Ir3 Se8",
"formula_reduced": "Ir3Se8",
"formula_anonymous": "A3B8",
"energy": -61.49740107,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:37.243000Z",
"spacegroup": 148
},
{
"id": "mp-9886",
"created_at": "2022-09-04T14:44:18.015371Z",
"structure_string": "La1 P2 Ru2\n1.0\n-2.026759 2.026759 5.438861\n2.026759 -2.026759 5.438861\n2.026759 2.026759 -5.438861\nLa P Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 La\n0.642716 0.642716 0.000000 P\n0.357284 0.357284 0.000000 P\n0.750000 0.250000 0.500000 Ru\n0.250000 0.750000 0.500000 Ru\n",
"nsites": 5,
"nelements": 3,
"elements": [
"La",
"P",
"Ru"
],
"chemical_system": "La-P-Ru",
"density": 7.488148043278911,
"density_atomic": 0.05594970909584589,
"volume": 89.36596956088975,
"volume_molar": 10.76348895699107,
"formula_full": "La1 P2 Ru2",
"formula_reduced": "La(PRu)2",
"formula_anonymous": "AB2C2",
"energy": -39.54958952,
"energy_per_atom": -7.909917903999999,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:28.072000Z",
"spacegroup": 139
},
{
"id": "mp-988484",
"created_at": "2022-09-04T14:45:28.200895Z",
"structure_string": "Si8 Ag20 O26\n1.0\n8.112055 0.000000 0.000000\n-1.722386 9.225512 0.000000\n-1.689428 -5.004089 10.329754\nSi Ag O\n8 20 26\ndirect\n0.778862 0.909878 0.755427 Si\n0.221138 0.090122 0.244573 Si\n0.267957 0.429369 0.245023 Si\n0.557300 0.983796 0.250324 Si\n0.916658 0.520969 0.251322 Si\n0.732043 0.570631 0.754977 Si\n0.442700 0.016204 0.749676 Si\n0.083342 0.479031 0.748678 Si\n0.110754 0.310486 0.641639 Ag\n0.159128 0.575961 0.916636 Ag\n0.576630 0.802048 0.161011 Ag\n0.334066 0.506064 0.432728 Ag\n0.213822 0.030981 0.070146 Ag\n0.150827 0.874246 0.928603 Ag\n0.320200 0.939958 0.569513 Ag\n0.849173 0.125754 0.071397 Ag\n0.840872 0.424039 0.083364 Ag\n0.679800 0.060042 0.430487 Ag\n0.786178 0.969019 0.929854 Ag\n0.985994 0.960261 0.429050 Ag\n0.560932 0.563801 0.083988 Ag\n0.439068 0.436199 0.916012 Ag\n0.632934 0.341214 0.447991 Ag\n0.423370 0.197952 0.838989 Ag\n0.665934 0.493936 0.567272 Ag\n0.889246 0.689514 0.358361 Ag\n0.014006 0.039739 0.570950 Ag\n0.367066 0.658786 0.552009 Ag\n0.594735 0.750070 0.613225 O\n0.620050 0.203278 0.114449 O\n0.724550 0.827808 0.377074 O\n0.356353 0.646746 0.123414 O\n0.830669 0.732447 0.763454 O\n0.883858 0.798831 0.890203 O\n0.185833 0.210032 0.879321 O\n0.275450 0.172192 0.622926 O\n0.643647 0.353254 0.876586 O\n0.405265 0.249930 0.386775 O\n0.433326 0.101293 0.254897 O\n0.169331 0.267553 0.236546 O\n0.116142 0.201169 0.109797 O\n0.814167 0.789968 0.120679 O\n0.174641 0.820363 0.373137 O\n0.825359 0.179637 0.626863 O\n0.183421 0.669036 0.734652 O\n0.561738 0.188614 0.743884 O\n0.933561 0.429240 0.380387 O\n0.112868 0.545162 0.231758 O\n0.887132 0.454838 0.768242 O\n0.379950 0.796722 0.885551 O\n0.066439 0.570760 0.619613 O\n0.816579 0.330964 0.265348 O\n0.438262 0.811386 0.256116 O\n0.566674 0.898707 0.745103 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Si",
"Ag",
"O"
],
"chemical_system": "Ag-O-Si",
"density": 6.010221710094363,
"density_atomic": 0.06985257433306441,
"volume": 773.0566914044189,
"volume_molar": 8.621215205735727,
"formula_full": "Si8 Ag20 O26",
"formula_reduced": "Si4Ag10O13",
"formula_anonymous": "A4B10C13",
"energy": -23.95098667,
"energy_per_atom": -0.44353679018518516,
"energy_above_hull": null,
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"energy_uncorrected": -19.76498667,
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"is_magnetic": true,
"total_magnetization": 1.8774388,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.046000Z",
"spacegroup": 2
},
{
"id": "mp-9884",
"created_at": "2022-09-04T14:46:20.044868Z",
"structure_string": "K2 Fe2 Se4\n1.0\n5.858892 3.660769 0.000000\n-5.858892 3.660769 0.000000\n0.000000 2.149578 5.191609\nK Fe Se\n2 2 4\ndirect\n0.361926 0.638074 0.250000 K\n0.638074 0.361926 0.750000 K\n0.998097 0.001903 0.250000 Fe\n0.001903 0.998097 0.750000 Fe\n0.083409 0.309004 0.900544 Se\n0.690996 0.916591 0.599456 Se\n0.916591 0.690996 0.099456 Se\n0.309004 0.083409 0.400544 Se\n",
"nsites": 8,
"nelements": 3,
"elements": [
"K",
"Fe",
"Se"
],
"chemical_system": "Fe-K-Se",
"density": 3.7709007732650806,
"density_atomic": 0.035922801381525704,
"volume": 222.6997809840694,
"volume_molar": 16.764117853840467,
"formula_full": "K2 Fe2 Se4",
"formula_reduced": "KFeSe2",
"formula_anonymous": "ABC2",
"energy": -40.26562051,
"energy_per_atom": -5.03320256375,
"energy_above_hull": null,
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"energy_uncorrected": -38.37762051,
"band_gap": 0.0,
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"total_magnetization": 5.9314939,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:27.012000Z",
"spacegroup": 15
},
{
"id": "mp-988320",
"created_at": "2022-09-04T14:39:34.263688Z",
"structure_string": "Sr20 Cu10 Bi20 O58\n1.0\n5.403426 0.000000 0.000000\n2.701713 13.618726 0.000000\n2.701713 3.040869 24.813060\nSr Cu Bi O\n20 10 20 58\ndirect\n0.185593 0.839786 0.511098 Sr\n0.195209 0.421210 0.927891 Sr\n0.828355 0.749455 0.871991 Sr\n0.846109 0.578790 0.072109 Sr\n0.690164 0.507185 0.827733 Sr\n0.207479 0.059491 0.321781 Sr\n0.707718 0.337914 0.028452 Sr\n0.714105 0.159916 0.226227 Sr\n0.834708 0.160214 0.488902 Sr\n0.701192 0.951932 0.416586 Sr\n0.355246 0.492815 0.172267 Sr\n0.206909 0.250545 0.128009 Sr\n0.177339 0.614758 0.717677 Sr\n0.332673 0.048068 0.583414 Sr\n0.844904 0.385242 0.282323 Sr\n0.327961 0.840084 0.773773 Sr\n0.341352 0.662086 0.971548 Sr\n0.680036 0.726462 0.609463 Sr\n0.344112 0.273538 0.390537 Sr\n0.826206 0.940509 0.678219 Sr\n0.779776 0.176267 0.355651 Cu\n0.758926 0.941761 0.547870 Cu\n0.247859 0.823733 0.644349 Cu\n0.784847 0.375251 0.154800 Cu\n0.767582 0.542494 0.948654 Cu\n0.276433 0.457506 0.051346 Cu\n0.269295 0.058239 0.452130 Cu\n0.254795 0.624749 0.845200 Cu\n0.284494 0.280208 0.255738 Cu\n0.748549 0.719792 0.744262 Cu\n0.117496 0.975630 0.179110 Bi\n0.954623 0.462429 0.429755 Bi\n0.487498 0.411304 0.682327 Bi\n0.147933 0.325937 0.776946 Bi\n0.391421 0.595298 0.315099 Bi\n0.408724 0.345882 0.533402 Bi\n0.572255 0.231356 0.891175 Bi\n0.115668 0.148691 0.987844 Bi\n0.529440 0.654118 0.466598 Bi\n0.962757 0.024370 0.820890 Bi\n0.449725 0.768644 0.108825 Bi\n0.965203 0.226193 0.633062 Bi\n0.045050 0.674063 0.223054 Bi\n0.575298 0.880928 0.270927 Bi\n0.577212 0.066012 0.085329 Bi\n0.062438 0.537571 0.570245 Bi\n0.425870 0.933988 0.914671 Bi\n0.423443 0.119072 0.729073 Bi\n0.979133 0.851309 0.012156 Bi\n0.105947 0.773807 0.366938 Bi\n0.524124 0.307999 0.810127 O\n0.163771 0.108686 0.212505 O\n0.157768 0.461150 0.805784 O\n0.890835 0.538850 0.194216 O\n0.090939 0.664331 0.608991 O\n0.497069 0.669722 0.792258 O\n0.519203 0.497785 0.999225 O\n0.403056 0.633030 0.080343 O\n0.003835 0.884667 0.596895 O\n0.533618 0.226097 0.303112 O\n0.817618 0.335669 0.391009 O\n0.695550 0.010674 0.307081 O\n0.405999 0.692001 0.189873 O\n0.042846 0.234961 0.307802 O\n0.696260 0.199640 0.117887 O\n0.035089 0.330278 0.207742 O\n0.522272 0.115333 0.403105 O\n0.178408 0.887212 0.268800 O\n0.017364 0.000967 0.500643 O\n0.377795 0.989326 0.692919 O\n0.390283 0.213733 0.501626 O\n0.181950 0.065782 0.091611 O\n0.515754 0.999033 0.499357 O\n0.378732 0.800360 0.882113 O\n0.506277 0.784728 0.358317 O\n0.022189 0.120144 0.405587 O\n0.512629 0.583801 0.896666 O\n0.500083 0.765039 0.692198 O\n0.139693 0.457920 0.646947 O\n0.991439 0.667386 0.793987 O\n0.034826 0.542080 0.353053 O\n0.322349 0.422214 0.451521 O\n0.530964 0.415480 0.101909 O\n0.013576 0.584520 0.898091 O\n0.024557 0.934218 0.908389 O\n0.360156 0.022758 0.818056 O\n0.850868 0.718726 0.981773 O\n0.150369 0.281274 0.018227 O\n0.689683 0.366970 0.919657 O\n0.516387 0.145689 0.999814 O\n0.022194 0.502215 0.000775 O\n0.496458 0.879856 0.594413 O\n0.847622 0.094515 0.599021 O\n0.530065 0.332614 0.206013 O\n0.032162 0.416199 0.103334 O\n0.842580 0.891314 0.787495 O\n0.178753 0.225686 0.904344 O\n0.370884 0.854311 0.000186 O\n0.004409 0.773903 0.696888 O\n0.048723 0.774314 0.095656 O\n0.363233 0.215272 0.641683 O\n0.519342 0.977242 0.181944 O\n0.151259 0.688432 0.450449 O\n0.154086 0.905485 0.400979 O\n0.674924 0.786267 0.498374 O\n0.022396 0.112788 0.731200 O\n0.448613 0.577786 0.548479 O\n0.012378 0.311568 0.549551 O\n",
"nsites": 108,
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"elements": [
"Sr",
"Cu",
"Bi",
"O"
],
"chemical_system": "Bi-Cu-O-Sr",
"density": 6.816474578506985,
"density_atomic": 0.059147683373323885,
"volume": 1825.9379546335526,
"volume_molar": 10.181532760953472,
"formula_full": "Sr20 Cu10 Bi20 O58",
"formula_reduced": "Sr10Cu5Bi10O29",
"formula_anonymous": "A5B10C10D29",
"energy": -615.40485973,
"energy_per_atom": -5.6981931456481485,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:25.099000Z",
"spacegroup": 1
},
{
"id": "mp-988256",
"created_at": "2022-09-04T14:46:58.960899Z",
"structure_string": "Fe4 Sb4 Pt4\n1.0\n-5.045690 0.000000 0.000000\n0.000000 -7.135684 0.000000\n0.000000 3.567842 6.179683\nFe Sb Pt\n4 4 4\ndirect\n0.383591 0.616409 0.000000 Fe\n0.620832 0.124968 0.248458 Fe\n0.875032 0.876510 0.497342 Fe\n0.123490 0.379168 0.254200 Fe\n0.875887 0.624551 0.751401 Sb\n0.375449 0.873150 0.749037 Sb\n0.612766 0.387234 0.000000 Sb\n0.126850 0.124113 0.499562 Sb\n0.521079 0.971693 0.448697 Pt\n0.028307 0.522995 0.044074 Pt\n0.979214 0.020786 0.000000 Pt\n0.477005 0.478921 0.507228 Pt\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Fe",
"Sb",
"Pt"
],
"chemical_system": "Fe-Pt-Sb",
"density": 11.125852345120634,
"density_atomic": 0.05393353352563142,
"volume": 222.49608389365235,
"volume_molar": 11.165856131302863,
"formula_full": "Fe4 Sb4 Pt4",
"formula_reduced": "FeSbPt",
"formula_anonymous": "ABC",
"energy": -60.65708414000001,
"energy_per_atom": -5.054757011666667,
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"updated_at": "2021-11-28T01:37:50.852000Z",
"spacegroup": 1
},
{
"id": "mp-988253",
"created_at": "2022-09-04T14:44:13.799277Z",
"structure_string": "Al12 S18\n1.0\n6.513156 0.000000 0.000000\n-2.852253 6.797145 0.000000\n-0.680630 -3.771224 20.631655\nAl S\n12 18\ndirect\n0.180752 0.510728 0.192459 Al\n0.148501 0.178098 0.744539 Al\n0.598352 0.252985 0.358554 Al\n0.755459 0.476676 0.107950 Al\n0.623984 0.464314 0.429919 Al\n0.147051 0.940915 0.188180 Al\n0.569958 0.088529 0.516967 Al\n0.071426 0.082399 0.626519 Al\n0.521331 0.910049 0.120665 Al\n0.878038 0.319425 0.017897 Al\n0.034919 0.034959 0.324896 Al\n0.117079 0.749714 0.678854 Al\n0.698937 0.066631 0.652463 S\n0.350249 0.348322 0.637961 S\n0.921493 0.630309 0.164874 S\n0.939622 0.645662 0.997756 S\n0.847600 0.815476 0.284158 S\n0.536432 0.855250 0.613247 S\n0.660697 0.026132 0.011257 S\n0.894050 0.414629 0.466544 S\n0.412154 0.097476 0.305358 S\n0.335350 0.326765 0.144032 S\n0.241212 0.142567 0.520473 S\n0.482425 0.903382 0.454123 S\n0.293868 0.078077 0.815874 S\n0.929444 0.381437 0.743734 S\n0.018871 0.351116 0.303044 S\n0.843701 0.190823 0.120297 S\n0.753770 0.808857 0.436529 S\n0.601513 0.316539 0.816757 S\n",
"nsites": 30,
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"elements": [
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],
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"density": 1.6379361360515545,
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"volume": 913.3812284911597,
"volume_molar": 18.335034418384954,
"formula_full": "Al12 S18",
"formula_reduced": "Al2S3",
"formula_anonymous": "A2B3",
"energy": -97.22664829,
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"updated_at": "2021-11-28T01:36:25.649000Z",
"spacegroup": 1
},
{
"id": "mp-988230",
"created_at": "2022-09-04T14:45:11.106165Z",
"structure_string": "Ba2 Bi1 Sb1 O6\n1.0\n5.651973 0.000000 0.000000\n-2.130143 5.285594 0.000000\n-0.283983 -3.013950 6.838480\nBa Bi Sb O\n2 1 1 6\ndirect\n0.353698 0.998865 0.646751 Ba\n0.646302 0.001135 0.353249 Ba\n0.000000 0.000000 0.000000 Bi\n0.000000 0.500000 0.000000 Sb\n0.352989 0.583358 0.270476 O\n0.230991 0.246692 0.311556 O\n0.533857 0.395803 0.994041 O\n0.647011 0.416642 0.729524 O\n0.769009 0.753308 0.688444 O\n0.466143 0.604197 0.005959 O\n",
"nsites": 10,
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"elements": [
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"Sb",
"O"
],
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"density": 5.701061186215728,
"density_atomic": 0.04894930608817266,
"volume": 204.29298797386306,
"volume_molar": 12.302811298595905,
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