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"results": [
{
"id": "mp-29453",
"created_at": "2022-09-04T14:42:47.501049Z",
"structure_string": "Sm4 Cl8\n1.0\n3.532258 0.000000 0.000000\n0.000000 8.635560 0.000000\n0.000000 0.000000 10.275591\nSm Cl\n4 8\ndirect\n0.750000 0.618108 0.324239 Sm\n0.250000 0.381892 0.675761 Sm\n0.750000 0.881892 0.824239 Sm\n0.250000 0.118108 0.175761 Sm\n0.750000 0.330013 0.456917 Cl\n0.250000 0.669987 0.543083 Cl\n0.750000 0.169987 0.956917 Cl\n0.250000 0.830013 0.043083 Cl\n0.250000 0.443888 0.163911 Cl\n0.750000 0.556112 0.836089 Cl\n0.250000 0.056112 0.663911 Cl\n0.750000 0.943888 0.336089 Cl\n",
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"density": 4.688933144311104,
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{
"id": "mp-989549",
"created_at": "2022-09-04T14:42:47.933945Z",
"structure_string": "Cs2 Pb1 Cl1 F6\n1.0\n0.000000 4.974689 4.974689\n4.974689 0.000000 4.974689\n4.974689 4.974689 0.000000\nCs Pb Cl F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Pb\n0.000000 0.000000 0.000000 Cl\n0.287326 0.712674 0.712674 F\n0.287326 0.712674 0.287326 F\n0.712674 0.287326 0.712674 F\n0.712674 0.712674 0.287326 F\n0.287326 0.287326 0.712674 F\n0.712674 0.287326 0.287326 F\n",
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"formula_full": "Cs2 Pb1 Cl1 F6",
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"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:35:53.530000Z",
"spacegroup": 225
},
{
"id": "mp-778115",
"created_at": "2022-09-04T14:42:44.163308Z",
"structure_string": "Li8 Bi4 B4 O16\n1.0\n5.025227 0.000000 0.000000\n0.000000 7.188281 0.000000\n0.000000 0.253378 11.116930\nLi Bi B O\n8 4 4 16\ndirect\n0.347958 0.085051 0.799472 Li\n0.152042 0.085051 0.299472 Li\n0.219484 0.187658 0.572247 Li\n0.280516 0.187658 0.072247 Li\n0.719484 0.812342 0.927753 Li\n0.780516 0.812342 0.427753 Li\n0.847958 0.914949 0.700528 Li\n0.652042 0.914949 0.200528 Li\n0.234993 0.503069 0.868193 Bi\n0.734993 0.496931 0.631807 Bi\n0.265007 0.503069 0.368193 Bi\n0.765007 0.496931 0.131807 Bi\n0.792978 0.173602 0.917767 B\n0.707022 0.173602 0.417767 B\n0.292978 0.826398 0.582233 B\n0.207022 0.826398 0.082233 B\n0.718067 0.044470 0.835407 O\n0.781933 0.044470 0.335407 O\n0.066264 0.225871 0.922940 O\n0.433736 0.225871 0.422940 O\n0.885814 0.249975 0.496979 O\n0.350054 0.384980 0.689884 O\n0.614186 0.249975 0.996979 O\n0.149946 0.384980 0.189884 O\n0.850054 0.615020 0.810116 O\n0.385814 0.750025 0.003021 O\n0.649946 0.615020 0.310116 O\n0.114186 0.750025 0.503021 O\n0.566264 0.774129 0.577060 O\n0.933736 0.774129 0.077060 O\n0.218067 0.955530 0.664593 O\n0.281933 0.955530 0.164593 O\n",
"nsites": 32,
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"elements": [
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"B",
"O"
],
"chemical_system": "B-Bi-Li-O",
"density": 4.923568831219342,
"density_atomic": 0.079686431136115,
"volume": 401.57401384107357,
"volume_molar": 7.557297615341042,
"formula_full": "Li8 Bi4 B4 O16",
"formula_reduced": "Li2BiBO4",
"formula_anonymous": "ABC2D4",
"energy": -208.92290594,
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"updated_at": "2021-11-28T01:35:55.209000Z",
"spacegroup": 14
},
{
"id": "mp-12984",
"created_at": "2022-09-04T14:42:44.171406Z",
"structure_string": "Tb4 Cu4 Se8\n1.0\n7.341689 0.000000 0.000000\n0.000000 6.618937 0.000000\n0.000000 0.751280 7.061380\nTb Cu Se\n4 4 8\ndirect\n0.541911 0.803994 0.298939 Tb\n0.041911 0.196006 0.201061 Tb\n0.458089 0.196006 0.701061 Tb\n0.958089 0.803994 0.798939 Tb\n0.341153 0.574257 0.955030 Cu\n0.658847 0.425743 0.044970 Cu\n0.158847 0.574257 0.455030 Cu\n0.841153 0.425743 0.544970 Cu\n0.775673 0.071359 0.502729 Se\n0.724327 0.071359 0.002729 Se\n0.275673 0.928641 0.997271 Se\n0.224327 0.928641 0.497271 Se\n0.387984 0.400114 0.282255 Se\n0.887984 0.599886 0.217745 Se\n0.612016 0.599886 0.717745 Se\n0.112016 0.400114 0.782255 Se\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Cu",
"Se"
],
"chemical_system": "Cu-Se-Tb",
"density": 7.363188307314185,
"density_atomic": 0.046627933515686795,
"volume": 343.14194933423767,
"volume_molar": 12.915306997197298,
"formula_full": "Tb4 Cu4 Se8",
"formula_reduced": "TbCuSe2",
"formula_anonymous": "ABC2",
"energy": -86.16556224,
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"updated_at": "2021-11-28T01:35:52.809000Z",
"spacegroup": 14
},
{
"id": "mp-1206690",
"created_at": "2022-09-04T14:42:44.173862Z",
"structure_string": "Rb2 Na1 Sm1 F6\n1.0\n-4.561369 -4.561369 0.000000\n-4.561369 0.000000 -4.561369\n0.000000 -4.561369 -4.561369\nRb Na Sm F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sm\n0.753941 0.753941 0.246059 F\n0.246059 0.246059 0.753941 F\n0.753941 0.246059 0.753941 F\n0.246059 0.753941 0.246059 F\n0.246059 0.753941 0.753941 F\n0.753941 0.246059 0.246059 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Na",
"Sm",
"F"
],
"chemical_system": "F-Na-Rb-Sm",
"density": 4.009224679424278,
"density_atomic": 0.052684684579090015,
"volume": 189.8084819125764,
"volume_molar": 11.430533955194495,
"formula_full": "Rb2 Na1 Sm1 F6",
"formula_reduced": "Rb2NaSmF6",
"formula_anonymous": "ABC2D6",
"energy": -54.89313319,
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"updated_at": "2021-11-28T01:35:53.951000Z",
"spacegroup": 225
},
{
"id": "mp-647240",
"created_at": "2022-09-04T14:42:44.181526Z",
"structure_string": "Np4 In2 Rh4\n1.0\n7.742339 0.000000 0.000000\n0.000000 7.742339 0.000000\n0.000000 0.000000 3.388954\nNp In Rh\n4 2 4\ndirect\n0.663100 0.836900 0.500000 Np\n0.336900 0.163100 0.500000 Np\n0.836900 0.336900 0.500000 Np\n0.163100 0.663100 0.500000 Np\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 In\n0.858222 0.641778 0.000000 Rh\n0.641778 0.141778 0.000000 Rh\n0.141778 0.358222 0.000000 Rh\n0.358222 0.858222 0.000000 Rh\n",
"nsites": 10,
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"elements": [
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"In",
"Rh"
],
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"density": 12.990727221845555,
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"volume": 203.1468254886245,
"volume_molar": 12.233787780396526,
"formula_full": "Np4 In2 Rh4",
"formula_reduced": "Np2InRh2",
"formula_anonymous": "AB2C2",
"energy": -89.39719768,
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"updated_at": "2021-11-28T01:36:07.602000Z",
"spacegroup": 127
},
{
"id": "mp-972220",
"created_at": "2022-09-04T14:42:44.197267Z",
"structure_string": "Ti2 Pt6\n1.0\n2.806152 -4.860398 0.000000\n2.806152 4.860398 0.000000\n0.000000 0.000000 4.521593\nTi Pt\n2 6\ndirect\n0.333333 0.666667 0.750000 Ti\n0.666667 0.333333 0.250000 Ti\n0.167396 0.334793 0.250000 Pt\n0.665207 0.832604 0.250000 Pt\n0.167396 0.832604 0.250000 Pt\n0.832604 0.665207 0.750000 Pt\n0.334793 0.167396 0.750000 Pt\n0.832604 0.167396 0.750000 Pt\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Pt-Ti",
"density": 17.0474706530304,
"density_atomic": 0.06486127752286447,
"volume": 123.34015464280506,
"volume_molar": 9.284647157739245,
"formula_full": "Ti2 Pt6",
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"energy": -58.92333537,
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"updated_at": "2021-11-28T01:35:59.238000Z",
"spacegroup": 194
},
{
"id": "mp-1244998",
"created_at": "2022-09-04T14:42:44.197455Z",
"structure_string": "Ga50 N50\n1.0\n11.526225 -0.002052 0.355359\n0.001783 11.639911 -0.247620\n0.374390 -0.251149 11.682356\nGa N\n50 50\ndirect\n0.056871 0.664570 0.591101 Ga\n0.254750 0.414262 0.371227 Ga\n0.082515 0.626497 0.829123 Ga\n0.818814 0.773488 0.674814 Ga\n0.325510 0.178196 0.145886 Ga\n0.435893 0.473898 0.810814 Ga\n0.589796 0.718116 0.767980 Ga\n0.224121 0.911793 0.184038 Ga\n0.437508 0.549570 0.351536 Ga\n0.930026 0.032435 0.244512 Ga\n0.263635 0.737971 0.003137 Ga\n0.134836 0.079969 0.040616 Ga\n0.735254 0.491337 0.779945 Ga\n0.761675 0.250181 0.891134 Ga\n0.010269 0.243115 0.333316 Ga\n0.495475 0.952653 0.779795 Ga\n0.759387 0.253183 0.372935 Ga\n0.542231 0.735515 0.011541 Ga\n0.710759 0.546107 0.125170 Ga\n0.942147 0.109326 0.527768 Ga\n0.043877 0.713761 0.335861 Ga\n0.507026 0.775251 0.277837 Ga\n0.711268 0.462901 0.398325 Ga\n0.502983 0.335594 0.242880 Ga\n0.427658 0.330126 0.498018 Ga\n0.623521 0.065302 0.220151 Ga\n0.152044 0.328011 0.121530 Ga\n0.984989 0.505719 0.339557 Ga\n0.276697 0.716017 0.423517 Ga\n0.858140 0.036653 0.030012 Ga\n0.934502 0.469815 0.934898 Ga\n0.517351 0.544846 0.586816 Ga\n0.908117 0.176343 0.732264 Ga\n0.987990 0.380498 0.589321 Ga\n0.444394 0.936793 0.057460 Ga\n0.000419 0.188380 0.924174 Ga\n0.740580 0.942691 0.828463 Ga\n0.809161 0.700335 0.936809 Ga\n0.306403 0.750632 0.653716 Ga\n0.970897 0.580593 0.126814 Ga\n0.832601 0.323959 0.142724 Ga\n0.756580 0.813523 0.165346 Ga\n0.991494 0.871027 0.812928 Ga\n0.240555 0.473623 0.599172 Ga\n0.393184 0.050046 0.322840 Ga\n0.225722 0.487394 0.948675 Ga\n0.117083 0.914742 0.383600 Ga\n0.499185 0.758231 0.510486 Ga\n0.803727 0.567673 0.566913 Ga\n0.015288 0.829443 0.040005 Ga\n0.279092 0.026568 0.763653 N\n0.632162 0.310091 0.646858 N\n0.612982 0.149202 0.410561 N\n0.015591 0.050057 0.382498 N\n0.966309 0.534307 0.513366 N\n0.121218 0.767499 0.922543 N\n0.835004 0.480255 0.228496 N\n0.192269 0.620586 0.683326 N\n0.760652 0.746960 0.375500 N\n0.182743 0.681809 0.178831 N\n0.960966 0.713363 0.742201 N\n0.675469 0.784890 0.895374 N\n0.175074 0.170438 0.534733 N\n0.617256 0.345219 0.922016 N\n0.155141 0.300072 0.823432 N\n0.272169 0.157440 0.526077 N\n0.612183 0.028577 0.971887 N\n0.648341 0.953609 0.500308 N\n0.899249 0.258290 0.463662 N\n0.632566 0.703777 0.156344 N\n0.437855 0.536597 0.111145 N\n0.345730 0.507739 0.097430 N\n0.442312 0.200960 0.839253 N\n0.885495 0.735719 0.082705 N\n0.065375 0.862733 0.553555 N\n0.294867 0.026915 0.070773 N\n0.580691 0.556818 0.743225 N\n0.501989 0.936589 0.223063 N\n0.019500 0.930147 0.621965 N\n0.646792 0.382163 0.117232 N\n0.656728 0.990330 0.589582 N\n0.049687 0.962598 0.131029 N\n0.820816 0.805420 0.424342 N\n0.918078 0.197328 0.205730 N\n0.479121 0.173247 0.204666 N\n0.104858 0.377299 0.297183 N\n0.230295 0.642575 0.255929 N\n0.588205 0.389347 0.017927 N\n0.670363 0.221837 0.645978 N\n0.893589 0.314759 0.981449 N\n0.779140 0.974841 0.186973 N\n0.221610 0.956357 0.728139 N\n0.511461 0.158651 0.443365 N\n0.206235 0.287029 0.738478 N\n0.544432 0.453264 0.437324 N\n0.396396 0.433621 0.641300 N\n0.474620 0.804740 0.693829 N\n0.653246 0.105744 0.024156 N\n0.385509 0.226404 0.918122 N\n0.774631 0.542640 0.948102 N\n",
"nsites": 100,
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"elements": [
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"N"
],
"chemical_system": "Ga-N",
"density": 4.441806143331848,
"density_atomic": 0.0638941303576176,
"volume": 1565.0889908086492,
"volume_molar": 9.425186204576033,
"formula_full": "Ga50 N50",
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"formula_anonymous": "AB",
"energy": -557.09173255,
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},
{
"id": "mp-1018640",
"created_at": "2022-09-04T14:42:44.201619Z",
"structure_string": "Tm1 Cu2 S2\n1.0\n1.968919 -3.410268 0.000000\n1.968919 3.410268 0.000000\n0.000000 0.000000 6.238565\nTm Cu S\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.666667 0.333333 0.663293 Cu\n0.333333 0.666667 0.336707 Cu\n0.666667 0.333333 0.261539 S\n0.333333 0.666667 0.738461 S\n",
"nsites": 5,
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"elements": [
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],
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"density": 7.1385325660324055,
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"volume": 83.77820669045312,
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"formula_full": "Tm1 Cu2 S2",
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{
"id": "mp-863399",
"created_at": "2022-09-04T14:42:44.202439Z",
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"elements": [
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],
"chemical_system": "Cu-O-V",
"density": 4.900563650525564,
"density_atomic": 0.09044452304380067,
"volume": 1050.367637562677,
"volume_molar": 6.658380803316951,
"formula_full": "V18 Cu20 O57",
"formula_reduced": "V18Cu20O57",
"formula_anonymous": "A18B20C57",
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"updated_at": "2021-11-28T01:35:54.108000Z",
"spacegroup": 2
},
{
"id": "mp-1041330",
"created_at": "2022-09-04T14:42:44.213238Z",
"structure_string": "Ca6 Fe12 O24\n1.0\n3.130575 5.439831 0.000000\n-3.130575 5.439831 0.000000\n0.000000 0.168838 15.528627\nCa Fe O\n6 12 24\ndirect\n0.833619 0.833619 0.045133 Ca\n0.504189 0.504189 0.380063 Ca\n0.166930 0.166930 0.337593 Ca\n0.169474 0.169474 0.718250 Ca\n0.500639 0.500639 0.995910 Ca\n0.500570 0.500570 0.621213 Ca\n0.338172 0.823718 0.164818 Fe\n0.339582 0.339582 0.165570 Fe\n0.999655 0.505895 0.500374 Fe\n0.823718 0.338172 0.164818 Fe\n0.012716 0.012716 0.511013 Fe\n0.833460 0.833460 0.662132 Fe\n0.831531 0.831531 0.283128 Fe\n0.671784 0.160528 0.828699 Fe\n0.505895 0.999655 0.500374 Fe\n0.673499 0.673499 0.828723 Fe\n0.160528 0.671784 0.828699 Fe\n0.167595 0.167595 0.952290 Fe\n0.649401 0.203116 0.097855 O\n0.499178 0.499178 0.235969 O\n0.648068 0.648068 0.096991 O\n0.203116 0.649401 0.097855 O\n0.317501 0.864627 0.442092 O\n0.491780 0.002117 0.238421 O\n0.171525 0.171525 0.576834 O\n0.003592 0.003592 0.240245 O\n0.167116 0.167116 0.083586 O\n0.321133 0.321133 0.438105 O\n0.864627 0.317501 0.442092 O\n0.002117 0.491780 0.238421 O\n0.974777 0.557069 0.754347 O\n0.113933 0.695586 0.578190 O\n0.694313 0.694313 0.578959 O\n0.833613 0.833613 0.898750 O\n0.821551 0.821551 0.410602 O\n0.975416 0.975416 0.753277 O\n0.557069 0.974777 0.754347 O\n0.695586 0.113933 0.578190 O\n0.837739 0.334055 0.901968 O\n0.332326 0.332326 0.902053 O\n0.502671 0.502671 0.770284 O\n0.334055 0.837739 0.901968 O\n",
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{
"id": "mp-615820",
"created_at": "2022-09-04T14:42:44.221812Z",
"structure_string": "Pu8 Pt4\n1.0\n4.638928 -0.000081 0.000345\n-0.000302 7.002093 0.063558\n0.000472 0.082502 8.973631\nPu Pt\n8 4\ndirect\n0.749930 0.650918 0.581135 Pu\n0.249967 0.843243 0.080776 Pu\n0.249934 0.981462 0.681701 Pu\n0.749947 0.017137 0.322062 Pu\n0.250143 0.483910 0.816728 Pu\n0.750024 0.518008 0.178203 Pu\n0.750083 0.158582 0.919190 Pu\n0.249977 0.345582 0.418171 Pu\n0.749873 0.233930 0.599257 Pt\n0.750130 0.740803 0.899191 Pt\n0.249998 0.763193 0.402142 Pt\n0.249996 0.263233 0.101446 Pt\n",
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],
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"volume": 291.4589978740331,
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"formula_full": "Pu8 Pt4",
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}
]
}