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{
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"results": [
{
"id": "mp-559435",
"created_at": "2022-09-04T14:48:14.575041Z",
"structure_string": "Co2 F6\n1.0\n2.739604 1.581259 -4.310578\n2.738053 -1.581700 4.309394\n0.001158 -3.162498 -4.309811\nCo F\n2 6\ndirect\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.249810 0.249802 0.750213 F\n0.750190 0.750230 0.249818 F\n0.749828 0.749861 0.749825 F\n0.250203 0.250139 0.250143 F\n0.749918 0.250005 0.250027 F\n0.250050 0.749964 0.749973 F\n",
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"elements": [
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"density": 3.437649063981104,
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"volume": 111.99726393477451,
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},
{
"id": "mp-1042596",
"created_at": "2022-09-04T14:48:14.539876Z",
"structure_string": "Ca8 Co8 Mo16 O56\n1.0\n15.296454 0.000000 0.000000\n0.000000 7.179464 0.000000\n0.000000 2.063202 11.432899\nCa Co Mo O\n8 8 16 56\ndirect\n0.517602 0.904005 0.717682 Ca\n0.869021 0.694925 0.973168 Ca\n0.369021 0.305075 0.526832 Ca\n0.130979 0.305075 0.026832 Ca\n0.630979 0.694925 0.473168 Ca\n0.982398 0.904005 0.217682 Ca\n0.482398 0.095995 0.282318 Ca\n0.017602 0.095995 0.782318 Ca\n0.655236 0.345232 0.086761 Co\n0.155236 0.654768 0.413239 Co\n0.344764 0.654768 0.913239 Co\n0.844764 0.345232 0.586761 Co\n0.747005 0.008187 0.248519 Co\n0.247005 0.991813 0.251481 Co\n0.252995 0.991813 0.751480 Co\n0.752995 0.008187 0.748520 Co\n0.875595 0.169680 0.985380 Mo\n0.027340 0.578933 0.697153 Mo\n0.472660 0.578933 0.197153 Mo\n0.972660 0.421067 0.302847 Mo\n0.724443 0.495461 0.801636 Mo\n0.224443 0.504539 0.698364 Mo\n0.275557 0.504539 0.198364 Mo\n0.775557 0.495461 0.301636 Mo\n0.527340 0.421067 0.802847 Mo\n0.136736 0.132610 0.484396 Mo\n0.636736 0.867390 0.015604 Mo\n0.863264 0.867390 0.515604 Mo\n0.375595 0.830320 0.514620 Mo\n0.624405 0.169680 0.485380 Mo\n0.124405 0.830320 0.014620 Mo\n0.363264 0.132610 0.984396 Mo\n0.992728 0.222850 0.956157 O\n0.492728 0.777150 0.543843 O\n0.007272 0.777150 0.043843 O\n0.507272 0.222850 0.456157 O\n0.858178 0.013595 0.872896 O\n0.358178 0.986405 0.627104 O\n0.141822 0.986405 0.127104 O\n0.641822 0.013595 0.372896 O\n0.849277 0.005184 0.122894 O\n0.349277 0.994816 0.377106 O\n0.150723 0.994816 0.877106 O\n0.650723 0.005184 0.622894 O\n0.282095 0.312294 0.955885 O\n0.782095 0.687706 0.544115 O\n0.717905 0.687706 0.044115 O\n0.217905 0.312294 0.455885 O\n0.364751 0.033489 0.138130 O\n0.864751 0.966511 0.361870 O\n0.635249 0.966511 0.861870 O\n0.135249 0.033489 0.638130 O\n0.343984 0.948280 0.898096 O\n0.453169 0.624197 0.821900 O\n0.843984 0.051720 0.601904 O\n0.156016 0.948280 0.398096 O\n0.496966 0.257944 0.709179 O\n0.996966 0.742056 0.790821 O\n0.503034 0.742056 0.290821 O\n0.003034 0.257944 0.209179 O\n0.468698 0.239336 0.949044 O\n0.968698 0.760664 0.550956 O\n0.531302 0.760664 0.050956 O\n0.031302 0.239336 0.449044 O\n0.889737 0.585157 0.202091 O\n0.389737 0.414843 0.297909 O\n0.110263 0.414843 0.797909 O\n0.610263 0.585157 0.702091 O\n0.740965 0.301773 0.210647 O\n0.240965 0.698227 0.289353 O\n0.259035 0.698227 0.789353 O\n0.759035 0.301773 0.710647 O\n0.685568 0.399224 0.445919 O\n0.185568 0.600776 0.054081 O\n0.314432 0.600776 0.554081 O\n0.814432 0.399224 0.945919 O\n0.718913 0.731563 0.295554 O\n0.218913 0.268437 0.204446 O\n0.281087 0.268437 0.704446 O\n0.781087 0.731563 0.795554 O\n0.871820 0.406808 0.416079 O\n0.371820 0.593192 0.083921 O\n0.128180 0.593192 0.583921 O\n0.628180 0.406808 0.916079 O\n0.046831 0.624197 0.321900 O\n0.546831 0.375803 0.178100 O\n0.953169 0.375803 0.678100 O\n0.656016 0.051720 0.101904 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Ca",
"Co",
"Mo",
"O"
],
"chemical_system": "Ca-Co-Mo-O",
"density": 4.262684395882837,
"density_atomic": 0.07008797591485053,
"volume": 1255.5648647481373,
"volume_molar": 8.592259487299598,
"formula_full": "Ca8 Co8 Mo16 O56",
"formula_reduced": "CaCoMo2O7",
"formula_anonymous": "ABC2D7",
"energy": -694.54763272,
"energy_per_atom": -7.892586735454546,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -591.73963272,
"band_gap": 1.1849999999999996,
"is_gap_direct": false,
"is_magnetic": true,
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"updated_at": "2021-11-28T01:38:48.570000Z",
"spacegroup": 14
},
{
"id": "mp-1219464",
"created_at": "2022-09-04T14:48:14.614634Z",
"structure_string": "Sb2 As2 Ru2\n1.0\n0.000000 0.000000 3.133294\n5.791749 0.140112 0.000000\n0.158104 6.530728 0.000000\nSb As Ru\n2 2 2\ndirect\n0.000000 0.183505 0.353971 Sb\n0.000000 0.816495 0.646029 Sb\n0.500000 0.677328 0.135213 As\n0.500000 0.322672 0.864787 As\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"As",
"Ru"
],
"chemical_system": "As-Ru-Sb",
"density": 8.348628684124463,
"density_atomic": 0.050656268956552,
"volume": 118.4453597470081,
"volume_molar": 11.888243812755347,
"formula_full": "Sb2 As2 Ru2",
"formula_reduced": "SbAsRu",
"formula_anonymous": "ABC",
"energy": -37.92099335,
"energy_per_atom": -6.320165558333334,
"energy_above_hull": null,
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"energy_uncorrected": -37.53699335,
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"updated_at": "2021-11-28T01:38:42.535000Z",
"spacegroup": 10
},
{
"id": "mp-23586",
"created_at": "2022-09-04T14:48:14.624415Z",
"structure_string": "Hg12 S8 Br6 Cl2\n1.0\n4.732128 9.338675 0.000000\n-4.732128 9.338675 0.000000\n0.000000 4.792219 9.448413\nHg S Br Cl\n12 8 6 2\ndirect\n0.157491 0.694424 0.794787 Hg\n0.305576 0.842509 0.205213 Hg\n0.842509 0.305576 0.205213 Hg\n0.694424 0.157491 0.794787 Hg\n0.425703 0.425703 0.225277 Hg\n0.574297 0.574297 0.774723 Hg\n0.282623 0.282623 0.788115 Hg\n0.717377 0.717377 0.211885 Hg\n0.367677 0.894123 0.495427 Hg\n0.105877 0.632323 0.504573 Hg\n0.632323 0.105877 0.504573 Hg\n0.894123 0.367677 0.495427 Hg\n0.176230 0.691100 0.246831 S\n0.691100 0.176230 0.246831 S\n0.823770 0.308900 0.753169 S\n0.952350 0.440301 0.237561 S\n0.559699 0.047650 0.762439 S\n0.047650 0.559699 0.762439 S\n0.440301 0.952350 0.237561 S\n0.308900 0.823770 0.753169 S\n0.251229 0.251229 0.502037 Br\n0.748771 0.748771 0.497963 Br\n0.500000 0.500000 0.500000 Br\n0.619164 0.619164 0.010366 Br\n0.380836 0.380836 0.989634 Br\n0.000000 0.000000 0.500000 Br\n0.125345 0.125345 0.013322 Cl\n0.874655 0.874655 0.986678 Cl\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Hg",
"S",
"Br",
"Cl"
],
"chemical_system": "Br-Cl-Hg-S",
"density": 6.390795222512097,
"density_atomic": 0.03352952663950041,
"volume": 835.0848582220606,
"volume_molar": 17.96070915270676,
"formula_full": "Hg12 S8 Br6 Cl2",
"formula_reduced": "Hg6S4Br3Cl",
"formula_anonymous": "AB3C4D6",
"energy": -68.07714765,
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"energy_above_hull": null,
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"energy_uncorrected": -59.62114765,
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"updated_at": "2021-11-28T01:38:36.801000Z",
"spacegroup": 12
},
{
"id": "mp-1019107",
"created_at": "2022-09-04T14:48:14.708548Z",
"structure_string": "Pu2 Te4\n1.0\n4.406504 0.000000 0.000000\n0.000000 4.406504 0.000000\n0.000000 0.000000 8.741928\nPu Te\n2 4\ndirect\n0.000000 0.500000 0.726465 Pu\n0.500000 0.000000 0.273535 Pu\n0.000000 0.500000 0.363347 Te\n0.500000 0.000000 0.636653 Te\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.000000 Te\n",
"nsites": 6,
"nelements": 2,
"elements": [
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"Te"
],
"chemical_system": "Pu-Te",
"density": 9.766930720940591,
"density_atomic": 0.03534725457632134,
"volume": 169.7444418786437,
"volume_molar": 17.037082037013853,
"formula_full": "Pu2 Te4",
"formula_reduced": "PuTe2",
"formula_anonymous": "AB2",
"energy": -48.40361966,
"energy_per_atom": -8.067269943333333,
"energy_above_hull": null,
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"energy_uncorrected": -46.71561966,
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"updated_at": "2021-11-28T01:38:44.109000Z",
"spacegroup": 129
},
{
"id": "mp-1077930",
"created_at": "2022-09-04T14:48:14.801470Z",
"structure_string": "Ta1 Mn2 B4\n1.0\n-1.521457 1.579732 6.453861\n1.521457 -1.579732 6.453861\n1.521457 1.579732 -6.453861\nTa Mn B\n1 2 4\ndirect\n0.000000 0.500000 0.500000 Ta\n0.187681 0.187681 0.000000 Mn\n0.812319 0.812319 0.000000 Mn\n0.353240 0.353240 0.000000 B\n0.646760 0.646760 0.000000 B\n0.427300 0.927300 0.500000 B\n0.572700 0.072700 0.500000 B\n",
"nsites": 7,
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"elements": [
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"Mn",
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],
"chemical_system": "B-Mn-Ta",
"density": 8.94048828388427,
"density_atomic": 0.11281720677711697,
"volume": 62.04727275183549,
"volume_molar": 5.337963004080941,
"formula_full": "Ta1 Mn2 B4",
"formula_reduced": "Ta(MnB2)2",
"formula_anonymous": "AB2C4",
"energy": -61.02160949,
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"updated_at": "2021-11-28T01:39:56.482000Z",
"spacegroup": 71
},
{
"id": "mp-771214",
"created_at": "2022-09-04T14:48:14.888433Z",
"structure_string": "Rb8 S8 O28\n1.0\n7.735150 0.000000 0.000000\n-0.307381 7.837736 0.000000\n-0.390156 -2.268124 12.997415\nRb S O\n8 8 28\ndirect\n0.115973 0.875463 0.132230 Rb\n0.776734 0.378553 0.154779 Rb\n0.556333 0.795793 0.342481 Rb\n0.215039 0.294426 0.371931 Rb\n0.784961 0.705574 0.628069 Rb\n0.443667 0.204207 0.657519 Rb\n0.223266 0.621447 0.845221 Rb\n0.884027 0.124537 0.867770 Rb\n0.658379 0.861113 0.084801 S\n0.278492 0.386457 0.107118 S\n0.065485 0.759898 0.391045 S\n0.702385 0.275377 0.417352 S\n0.297615 0.724623 0.582648 S\n0.934515 0.240102 0.608955 S\n0.721508 0.613543 0.892882 S\n0.341621 0.138887 0.915199 S\n0.410447 0.271002 0.023940 O\n0.191687 0.504160 0.050336 O\n0.772089 0.994880 0.054041 O\n0.495174 0.920556 0.126571 O\n0.750096 0.752786 0.146777 O\n0.160230 0.260752 0.142592 O\n0.407131 0.468411 0.185278 O\n0.029994 0.611999 0.308700 O\n0.180951 0.893857 0.361731 O\n0.819335 0.187320 0.343213 O\n0.649077 0.443140 0.396883 O\n0.915894 0.822012 0.447478 O\n0.184407 0.657200 0.471539 O\n0.558832 0.164035 0.442085 O\n0.441168 0.835965 0.557915 O\n0.815593 0.342800 0.528461 O\n0.084106 0.177988 0.552522 O\n0.350923 0.556860 0.603117 O\n0.180665 0.812680 0.656787 O\n0.819049 0.106143 0.638269 O\n0.970006 0.388001 0.691300 O\n0.592869 0.531589 0.814722 O\n0.839770 0.739248 0.857408 O\n0.249904 0.247214 0.853223 O\n0.504826 0.079444 0.873429 O\n0.227911 0.005120 0.945959 O\n0.808313 0.495840 0.949664 O\n0.589553 0.728998 0.976060 O\n",
"nsites": 44,
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"elements": [
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"O"
],
"chemical_system": "O-Rb-S",
"density": 2.9254928854486097,
"density_atomic": 0.055838831256089655,
"volume": 787.9821086907413,
"volume_molar": 10.784861761130145,
"formula_full": "Rb8 S8 O28",
"formula_reduced": "Rb2S2O7",
"formula_anonymous": "A2B2C7",
"energy": -272.33443823,
"energy_per_atom": -6.189419050681818,
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"updated_at": "2021-11-28T01:40:00.680000Z",
"spacegroup": 2
},
{
"id": "mp-758238",
"created_at": "2022-09-04T14:48:14.888559Z",
"structure_string": "Na8 Zn4 P4 H4 O20\n1.0\n10.017064 0.000000 0.000000\n0.000000 5.853933 0.000000\n0.000000 2.226953 8.348418\nNa Zn P H O\n8 4 4 4 20\ndirect\n0.855840 0.314388 0.303096 Na\n0.170014 0.353812 0.384910 Na\n0.644160 0.814388 0.303096 Na\n0.329986 0.853812 0.384910 Na\n0.670014 0.146188 0.615090 Na\n0.355840 0.185612 0.696904 Na\n0.829986 0.646188 0.615090 Na\n0.144160 0.685612 0.696904 Na\n0.140436 0.218271 0.010785 Zn\n0.359564 0.718271 0.010785 Zn\n0.640436 0.281729 0.989215 Zn\n0.859564 0.781729 0.989215 Zn\n0.492278 0.362808 0.296662 P\n0.007722 0.862808 0.296662 P\n0.992278 0.137192 0.703338 P\n0.507722 0.637192 0.703338 P\n0.374505 0.129580 0.040480 H\n0.125495 0.629580 0.040480 H\n0.874505 0.370420 0.959520 H\n0.625495 0.870420 0.959520 H\n0.806927 0.442278 0.016338 O\n0.693073 0.942278 0.016338 O\n0.499247 0.239718 0.153424 O\n0.064682 0.123085 0.230408 O\n0.000753 0.739718 0.153424 O\n0.435318 0.623085 0.230408 O\n0.633424 0.382961 0.361352 O\n0.393762 0.217795 0.420900 O\n0.866576 0.882961 0.361352 O\n0.106238 0.717795 0.420900 O\n0.893762 0.282205 0.579100 O\n0.133424 0.117039 0.638648 O\n0.606238 0.782205 0.579100 O\n0.366576 0.617039 0.638648 O\n0.564682 0.376915 0.769592 O\n0.999247 0.260282 0.846576 O\n0.935318 0.876915 0.769592 O\n0.500753 0.760282 0.846576 O\n0.306927 0.057722 0.983662 O\n0.193073 0.557722 0.983662 O\n",
"nsites": 40,
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"elements": [
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"H",
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"density": 3.0306528054605084,
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"volume": 489.544732382712,
"volume_molar": 7.370268216813056,
"formula_full": "Na8 Zn4 P4 H4 O20",
"formula_reduced": "Na2ZnPHO5",
"formula_anonymous": "ABCD2E5",
"energy": -240.27243434,
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"spacegroup": 14
},
{
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